Molecule card · MolClass #1353

Lithocholic acid

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

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: Lithocholic acidFlucanozole Synergizer · compound_name
MolClass ID: 1353
InChIKey: SMEROWZSTRWXGI-HVATVPOCSA-N
Canonical SMILES: CC(CCC(=O)O)C2CCC3C4CCC1CC(O)CCC1(C)C4(CCC23(C))
Standard InChI: InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1
Stored Murcko scaffold: C1CCC2C(C1)CCC3C4CCCC4CCC23

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 57.53 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 376.574 g/mol; CDK 2.12 · 2026-08-19
XLogP: 8.263; 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.

Flucanozole Synergizer
Dataset #3 · Lithocholic acid
Ames Categorization
Dataset #6 · 434-13-9