Molecule card · MolClass #24125
HMDB04067
HMDB04067: 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
- HMDB04067Metabolite Likeness · compound_name
- MolClass ID
- 24125
- InChIKey
- JDWYRSDDJVCWPB-LURJTMIESA-N
- Canonical SMILES
- OC(=O)C1Cc2cc(O)c(O)cc2(N1)
- Standard InChI
- InChI=1S/C9H9NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h2-3,6,10-12H,1H2,(H,13,14)/t6-/m0/s1
- Stored Murcko scaffold
- c1ccc2c(c1)NCC2
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 01010#597
- 32692-19-6#7538
- 19727-83-4#8149
- 11957577#9458
- 24782398#30426
- 862351#30728
- 22414541#34797
- 4263265#41907
- 24826495#42206
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- 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
- 89.79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 195.172 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.348
- 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 · HMDB04067