The X-FP reports of the SHAP analysis of the Fingerprint model of di↵erent datasets are present in the SI. Bit 2049, primarily encoding the sp3 -hybridized carbon atom, is found important across all three datasets. When this bit is switched on -indicating the presence of the substructure encoded, the Shapley values are positive. This means that the presence of this substructure contributes the model prediction to the lysosomotropic class. Similarly, Bit 3959, mainly encoding a secondary carbon across all the datasets, is found important in the training set and the external set. Positive Shapley value when this bit is switched on shows that presence of this substructure a↵ects model predictions towards the lysosomotropic class.