Molecule card · MolClass #23543
ZINC07342806
ZINC07342806: 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
- ZINC07342806Metabolite Likeness · compound_name
- MolClass ID
- 23543
- InChIKey
- Not recorded
- Canonical SMILES
- Cc1ccc2[nH]c(nc2(c1))C3=Cc4cc(ccc4(OC3(=O)))[N+](=O)[O-]
- Standard InChI
- null
- Stored Murcko scaffold
- n1c2ccccc2[nH]c1C=3[CH]Oc4ccccc4C3
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.
- 41044-12-6#6968
- 94381#11202
- 1637847#18347
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 98.12 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 321.288 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.269
- 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 · ZINC07342806