Table 2.

Molecular feature interpretation of all generated ML-QSAR prediction models.

FINGERPRINTS	INTERPRETATION	FINGERPRINTS	INTERPRETATION	MOLECULAR DESCRIPTORS	INTERPRETATION
PubchemFP654	N–C–N–C–C	SubFP1	Primary carbon	MDEC-33	Molecular distance edge
PubchemFP605	O=C–C–O–C	SubFP18	Alkylarylether	RotBtFrac	Rotatable bonds count
PubchemFP19	>  = 2 O	SubFP180	Hetero N basic no H	GATS1e	Autocorrelation
PubchemFP181	>  = 1 saturated or aromatic heteroatom-containing ring size 6	SubFP76	Enamine	AATS7v	Autocorrelation
PubchemFP636	C–N–C–N–C	SubFP169	Phenol	IC3	Information content
PubchemFP696	C–C–C–C–C–C–C–C	SubFP86	Lactone	SIC3	Information content
PubchemFP184	>  = 1 unsaturated non-aromatic heteroatom-containing ring size 6	SubFP171	Arylchloride	JGI1	Topological charge
PubchemFP199	>  = 4 any ring size 6	SubFP52	Imine	BIC4	Information content
PubchemFP180	>  = 1 saturated or aromatic nitrogen-containing ring size 6	SubFP2	Secondary carbon	JGT	Topological charge
PubchemFP183	>  = 1 unsaturated non-aromatic nitrogen-containing ring size 6	SubFP72	Enol	WTPT-2	Weighted path