Molecule card · MolClass #25280

103382993

103382993: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 103382993Liver Toxcicity · compound_name
MolClass ID: 25280
InChIKey: UWFYSQMTEOIJJG-FDTZYFLXSA-N
Canonical SMILES: CC(=O)OC3(CCC2C4C=C(C5=CC(=O)C1CC1C5(C)(C4(CCC23(C))))Cl)(C(C)=O)
Standard InChI: InChI=1S/C24H29ClO4/c1-12(26)24(29-13(2)27)8-6-16-14-10-20(25)19-11-21(28)15-9-18(15)23(19,4)17(14)5-7-22(16,24)3/h10-11,14-18H,5-9H2,1-4H3/t14-,15+,16-,17-,18-,22-,23-,24-/m0/s1
Stored Murcko scaffold: C=1[CH]C2CC2C3C1C=CC4C5CCCC5CCC43

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

LOPAC 00767#255
Cyproterone acetate#1956
427-51-0#8912
24867486#9427
CC(=O)C1(O)CCC2C3C=C(Cl)C4=CC(=O)C5CC5C4(C)C3CCC21C#156424

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 60.44 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 416.939 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.282; CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Liver Toxcicity
Dataset #17 · 103382993