Following our previous works , the molecular features calculation was achieved using the 1613 2D weight, the count of distinct atom types, bond types, hybridization degree, spectral diameter, detour index, count of hydrogen donors and acceptors, molecular distance edge between distinct atom types, the polarizability of atoms and bonds, as well as the topological polar surface. Furthermore, these descriptors encompass additional features derived from symbolic representations, including the Zagreb index, adjacency matrix descriptors, Moreau-Mroto descriptors, Moran coefficients, Geary coefficients, and descriptors delineating the Burden matrix and Barysz matrix . Furthermore, the dataset underwent pre-processing steps to prepare it for input into the ML model. Features with a high percentage of missing values (>30%) were discarded, while the remaining missing values were imputed using the kNN-impute method with k=20 65 . Subsequently, the data were arithmetically normalized in the range of [0-1]. Data pre-processing, statistical analysis, and the generation of additional plots, such as ROC curves and bean plots, were performed using the InSyBio Biomarkers Tool 66 .