Molecule card · MolClass #14777
1948463
1948463: 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
- 14777
- InChIKey
- Not recorded
- Canonical SMILES
- CC2CC(=O)NC(NN=Cc1ccccc1[N+](=O)[O-])N2
- Standard InChI
- null
- Stored Murcko scaffold
- N(=Cc1ccccc1)Nc2ncccn2
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.
- 1931501#17214
- 1933618#17338
- 1933881#17631
- 24807822#34662
- Cc1cc(C)nc(NN=Cc2ccccc2O)n1#153306
- [O-][N+](=O)c1ccc(cc1)C(C)=NNc1nc(C)cc(C)n1#153328
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 272.24 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.188
- 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 · 1948463