Molecule card · MolClass #2782
NOCAS_M137
NOCAS_M137: 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
- 2782
- InChIKey
- ZEYUSQVGRCPBPG-UHFFFAOYSA-N
- Canonical SMILES
- OCN1C(O)C(O)N(CO)C1(=O)
- Standard InChI
- InChI=1S/C5H10N2O5/c8-1-6-3(10)4(11)7(2-9)5(6)12/h3-4,8-11H,1-2H2
- Stored Murcko scaffold
- [N]1[CH][N]CC1
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 104.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 178.144 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.645
- 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_M137
Ames Categorization
Dataset #6 · 1854-26-8