Molecule card · MolClass #24264
HMDB12199
HMDB12199: 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
- HMDB12199Metabolite Likeness · compound_name
- MolClass ID
- 24264
- InChIKey
- WTFXTQVDAKGDEY-UHFFFAOYSA-L
- Canonical SMILES
- C=C(OC1C=C(C=CC1(O))C(=O)[O-])C(=O)[O-]
- Standard InChI
- InChI=1S/C10H10O6/c1-5(9(12)13)16-8-4-6(10(14)15)2-3-7(8)11/h2-4,7-8,11H,1H2,(H,12,13)(H,14,15)/p-2
- Stored Murcko scaffold
- C=1C=CCCC1
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 00654#31
- 75453-80-4#6074
- 103302-38-1#7696
- 1095351#11950
- 849654#31117
- Cl.NC1CC(=CC=C1)C(O)=O#153874
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
- 109.72 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 224.167 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.818
- 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 · HMDB12199