Molecule card · MolClass #5256
NOCAS_M256
NOCAS_M256: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 5256
- InChIKey
- XKABJYQDMJTNGQ-UHFFFAOYSA-N
- Canonical SMILES
- O=NN2CCCC2(c1cccnc1)
- Standard InChI
- InChI=1S/C9H11N3O/c13-11-12-6-2-4-9(12)8-3-1-5-10-7-8/h1,3,5,7,9H,2,4,6H2
- Stored Murcko scaffold
- n1cccc(c1)C2NCCC2
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.
- LOPAC 01090#739
- 54-11-5#8935
- 24867513#9410
- CN1CCCC1c1cccnc1.OC(C(O)C(O)=O)C(O)=O.OC(C(O)C(O)=O)C(O)=O#154016
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 45.56 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 177.203 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.021
- 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.
Toxicity Benchmark
Dataset #5 · NOCAS_M256
Ames Categorization
Dataset #6 · 16543-55-8