Molecule card · MolClass #24143
HMDB04304
HMDB04304: 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
- HMDB04304Metabolite Likeness · compound_name
- MolClass ID
- 24143
- InChIKey
- UKOTXHQERFPCBU-YQPARWETSA-N
- Canonical SMILES
- CC3=CC4OC2C(O)C(O)C(C)(C12(CO1))C4(CO)(C(O)C3(=O))
- Standard InChI
- InChI=1S/C15H20O7/c1-6-3-7-14(4-16,11(20)8(6)17)13(2)10(19)9(18)12(22-7)15(13)5-21-15/h3,7,9-12,16,18-20H,4-5H2,1-2H3/t7-,9-,10-,11-,12-,13-,14-,15-/m1/s1
- Stored Murcko scaffold
- O1CC12C3OC4C=C[CH]CC4C2CC3
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.
- 6379-69-7#2871
- 23282-20-4#3182
- 51481-10-8#4022
- NOCAS_M338#4316
- 23255-69-8#8892
- 23282-20-4#8893
- 51481-10-8#8928
- 6379-69-7#8947
- ZINC14692789#23925
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 119.75 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 312.316 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -1.278
- 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 · HMDB04304