Structure of molecule 1536

Molecule card · MolClass #1536

Dehydrocholic acid

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

4 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names
Dehydrocholic acidFlucanozole Synergizer · compound_name
103647324Liver Toxcicity · compound_name
855992Antifungal Pump Inhibitors · compound_name
855992Mitochondrial Fusion · compound_name
MolClass ID
1536
InChIKey
OHXPGWPVLFPUSM-KLRNGDHRSA-N
Canonical SMILES
CC(CCC(=O)O)C2CCC3C4C(=O)CC1CC(=O)CCC1(C)C4(CC(=O)C23(C))
Standard InChI
InChI=1S/C24H34O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29)/t13-,14+,16-,17+,18+,22+,23+,24-/m1/s1
Stored Murcko scaffold
[CH]1CCC2C(C1)C[CH]C3C2C[CH]C4CCCC43

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
88.51 Ų
CDK 2.12 · 2026-08-19
Molecular weight
402.525 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.664
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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Flucanozole Synergizer

    Dataset #3 · Dehydrocholic acid

  • Liver Toxcicity

    Dataset #17 · 103647324

  • Antifungal Pump Inhibitors

    Dataset #18 · 855992

  • Mitochondrial Fusion

    Dataset #19 · 855992