Molecule card · MolClass #16829
1941432
1941432: 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
- 16829
- InChIKey
- Not recorded
- Canonical SMILES
- O=C4NCC(NC(=O)c1ccc2C(=O)N(C(=O)c2(c1))c3ccc(cc3)[N+](=O)[O-])C(=O)N4
- Standard InChI
- null
- Stored Murcko scaffold
- n1cncc(c1)N[CH]c2ccc3cn(cc3c2)-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.
- 24823403#40622
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 143.76 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 419.305 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.447
- 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.
Auto-fluorescence Prediction
Dataset #13 · 1941432