Molecule card · MolClass #24285
HMDB12283
HMDB12283: 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
- HMDB12283Metabolite Likeness · compound_name
- MolClass ID
- 24285
- InChIKey
- PFLGVIDUOHKDJY-UHFFFAOYSA-M
- Canonical SMILES
- O=C([O-])C(=O)CC1(C=CC([O-])C=C1)C(O)=O
- Standard InChI
- InChI=1S/C10H9O6/c11-6-1-3-10(4-2-6,9(15)16)5-7(12)8(13)14/h1-4,6H,5H2,(H,13,14)(H,15,16)/q-1/p-1
- Stored Murcko scaffold
- C1=CCC=CC1
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.
- ZINC00896307#23715
- HMDB05806#24169
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 117.56 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 224.167 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -1.158
- 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 · HMDB12283