Molecule card · MolClass #21443
3024
3024: 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
- MolClass ID
- 21443
- InChIKey
- Not recorded
- Canonical SMILES
- Nc1ccc2[nH]c(cc2(n1))c3cc(CC(=O)O)cc(c3(O))c4cccc(c4)[N+](=O)[O-]
- Standard InChI
- null
- Stored Murcko scaffold
- n1cccc2[nH]c(cc12)-c3cccc(c3)-c4ccccc4
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.
No other molecules currently have this stored scaffold.
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 155.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 404.376 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.729
- 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.
Thrombin Molecule Binding
Dataset #14 · 3024