Molecule card · MolClass #15415
1945390
1945390: 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
- 15415
- InChIKey
- Not recorded
- Canonical SMILES
- O=C1NC(Nc3c1c2CCCCc2s3)c4ccc(o4)c5ccc(cc5)[N+](=O)[O-]
- Standard InChI
- null
- Stored Murcko scaffold
- n1cc2c(nc1-c3oc(cc3)-c4ccccc4)sc5c2CCCC5
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 101.59 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 392.41 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.995
- 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 · 1945390