Molecule card · MolClass #17216
1774586
1774586: 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
- 17216
- InChIKey
- PPOPUOCWGFZYQX-UHFFFAOYSA-N
- Canonical SMILES
- CC1=C(C(NC(=O)N1(C))c2ccccc2Cl)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C12H12ClN3O3/c1-7-11(16(18)19)10(14-12(17)15(7)2)8-5-3-4-6-9(8)13/h3-6,10H,1-2H3,(H,14,17)
- Stored Murcko scaffold
- [N]1C=CC(N[CH]1)c2ccccc2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.48 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 281.695 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.898
- 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 · 1774586