Molecule card · MolClass #24107
HMDB03559
HMDB03559: 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
- HMDB03559Metabolite Likeness · compound_name
- MolClass ID
- 24107
- InChIKey
- IXORZMNAPKEEDV-HIZFXHMTSA-N
- Canonical SMILES
- C=C5CC13(CC5(O)(CCC1C24(C=CC(O)C(C)(C(=O)O2)C4(C3(C(O)=O)))))
- Standard InChI
- InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16+,17+,18-,19-/m1/s1
- Stored Murcko scaffold
- O1[CH]C2CC=CC13C2CC45C[CH]C(CCC34)C5
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.
- Gibberellic acid#1976
- 77-06-5#6590
- 77-06-5#8957
- 2060138#15332
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 104.06 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 346.375 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.595
- 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 · HMDB03559