Molecule card · MolClass #6431
3237-50-1
3237-50-1: 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
- 6431
- InChIKey
- ZIIHZVKHFWOENY-UHFFFAOYSA-N
- Canonical SMILES
- O=C1NC(=O)C(O)(O)C(=O)N1
- Standard InChI
- InChI=1S/C4H4N2O5/c7-1-4(10,11)2(8)6-3(9)5-1/h10-11H,(H2,5,6,7,8,9)
- Stored Murcko scaffold
- [CH]1N[CH]C[CH]N1
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.
- Amobarbital#9104
- Pentobarbital#9178
- Thiopental#9305
- 1913274#11312
- 1913278#11356
- 1913280#11386
- 1030416#15841
- 103556885#25225
- 103166017#25449
- 103165918#25451
- 103165909#25452
- 103165760#25455
- O=C1CC(=O)NC(=S)N1#152010
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 115.73 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 160.085 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.331
- 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 · 3237-50-1
Ames Categorization
Dataset #6 · 3237-50-1