Molecule card · MolClass #4218
71-33-0
71-33-0: 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
- 4218
- InChIKey
- GEWRKGDRYZIFNP-UHFFFAOYSA-N
- Canonical SMILES
- O=C1NC=NC(=O)N1
- Standard InChI
- InChI=1S/C3H3N3O2/c7-2-4-1-5-3(8)6-2/h1H,(H2,4,5,6,7,8)
- Stored Murcko scaffold
- N1=CN[CH]N[CH]1
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70.56 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 113.075 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -1.221
- 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 · 71-33-0
Ames Categorization
Dataset #6 · 71-33-0