Molecule card · MolClass #24510
2642-1706
2642-1706: 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
- 2642-1706Compound aggregation · compound_name
- MolClass ID
- 24510
- InChIKey
- Not recorded
- Canonical SMILES
- Cn4ncc(c4(C(=O)Nc1ccc2[nH]c(nc2(c1))c3ccccc3))[N+](=O)[O-]
- Standard InChI
- null
- Stored Murcko scaffold
- n1ccc([CH]Nc2ccc3[nH]c(nc3c2)-c4ccccc4)[nH]1
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 118.74 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 362.343 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.046
- 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.
Compound aggregation
Dataset #16 · 2642-1706