Molecule card · MolClass #23989
HMDB00530
HMDB00530: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- HMDB00530Metabolite Likeness · compound_name
- MolClass ID
- 23989
- InChIKey
- PYFIDTBVOMQKDC-XCYHEEQWSA-N
- Canonical SMILES
- CC23(CCC1c4ccc(O)cc4(C(=O)CC1C3(CC(O)C2(O))))
- Standard InChI
- InChI=1S/C18H22O4/c1-18-5-4-11-10-3-2-9(19)6-13(10)15(20)7-12(11)14(18)8-16(21)17(18)22/h2-3,6,11-12,14,16-17,19,21-22H,4-5,7-8H2,1H3/t11-,12-,14+,16-,17+,18+/m1/s1
- Stored Murcko scaffold
- c1ccc2c(c1)[CH]CC3C2CCC4CCCC43
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
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 77.76 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 302.366 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.291
- 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 · HMDB00530