Molecule card · MolClass #24199

HMDB06756

HMDB06756: 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: HMDB06756Metabolite Likeness · compound_name
MolClass ID: 24199
InChIKey: ZDUVZJUTJOBJHS-HNEBDTNWSA-N
Canonical SMILES: CC24(CCC(=O)CC4(CCC1C3CCC(C(=O)CO)C3(C)(CC(=O)C12)))
Standard InChI: InChI=1S/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h12,14-16,19,22H,3-11H2,1-2H3/t12-,14+,15+,16?,19-,20+,21+/m1/s1
Stored Murcko scaffold: [CH]1CCC2C(C1)CCC3C2[CH]CC4CCCC43

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 71.44 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 346.461 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.154; 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.

Metabolite Likeness
Dataset #15 · HMDB06756