In the work, molecular descriptors and fingerprints were considered to characterize the molecular structure. Molecular descriptors and fingerprints were calculated by PaDEL-Descriptor version 2.21 . The 1D and 2D descriptors and molecular fingerprints were generated by taking into consideration their general applicability as well as their computation cost. The PaDEL-Descriptor software is open source and free, and the calculation of 1D and 2D descriptors and molecular fingerprints is simple and fast. This facilitates the further promotion and use of our thermal stability prediction models.