Molecule card · MolClass #23904
ZINC19202599
ZINC19202599: 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
- ZINC19202599Metabolite Likeness · compound_name
- MolClass ID
- 23904
- InChIKey
- CSGQJHQYWJLPKY-UHFFFAOYSA-L
- Canonical SMILES
- O=C([O-])C1=CC(=O)NC([O-])=C1
- Standard InChI
- InChI=1S/C6H5NO4/c8-4-1-3(6(10)11)2-5(9)7-4/h1-2H,(H,10,11)(H2,7,8,9)/p-2
- Stored Murcko scaffold
- C1=C[CH]NC=C1
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 92.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 153.093 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.975
- 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 · ZINC19202599