Molecule card · MolClass #24105
HMDB03546
HMDB03546: 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
- HMDB03546Metabolite Likeness · compound_name
- MolClass ID
- 24105
- InChIKey
- NGFMICBWJRZIBI-UJPOAAIJSA-N
- Canonical SMILES
- OCc2ccccc2(OC1OC(CO)C(O)C(O)C1(O))
- Standard InChI
- InChI=1S/C13H18O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13-/m1/s1
- Stored Murcko scaffold
- O(c1ccccc1)C2OCCCC2
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.
- LOPAC 00824#329
- Arbutin#2001
- 445227#9612
- 22405500#37163
- 24816661#37846
- 24805126#43844
- [O-][N+](=O)c1ccc(OC2OC(CO)C(O)C(O)C2NC(C)=O)cc1#152125
- OCC1OC(Oc2ccc(O)cc2)C(O)C(O)C1O#155141
- OCc1ccccc1OC1OC(CO)C(O)C(O)C1O#155885
- OCC1OC(Oc2ccccc2C=O)C(O)C(O)C1O#156523
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 5
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 119.61 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 286.278 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.501
- 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 · HMDB03546