Molecule card · MolClass #24084

HMDB03033

HMDB03033: 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: HMDB03033Metabolite Likeness · compound_name
MolClass ID: 24084
InChIKey: UJVLDDZCTMKXJK-WNHSNXHDSA-N
Canonical SMILES: CC45(CCC(=O)C=C5(C=CC3C4(CCC2(C)(C3(CCC12(CCC(=O)O1))))))
Standard InChI: InChI=1S/C22H28O3/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21)12-8-19(24)25-22/h3-4,13,16-18H,5-12H2,1-2H3/t16-,17+,18+,20+,21+,22-/m1/s1
Stored Murcko scaffold: O1[CH]CCC12CCC3C4C=CC5=C[CH]CCC5C4CCC32

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.

CANRENONE#2212
CC12CCC(=O)C=C1C=CC1C2CCC2(C)C1CCC21CCC(=O)O1#156083

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 43.37 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 340.457 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.229; 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.

Metabolite Likeness
Dataset #15 · HMDB03033
Microsome Clearance (AZ Hackathon)
Dataset #31 · AZM758