Molecule card · MolClass #8962
87-33-2
87-33-2: 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
- Imported compound names
- 103770448Liver Toxcicity · compound_name
- MolClass ID
- 8962
- InChIKey
- MOYKHGMNXAOIAT-LAXKNYFCSA-N
- Canonical SMILES
- O=[N+]([O-])OC1COC2C(COC12)O[N+](=O)[O-]
- Standard InChI
- InChI=1S/C6H8N2O8/c9-7(10)15-3-1-13-6-4(16-8(11)12)2-14-5(3)6/h3-6H,1-2H2/t3-,4+,5?,6?
- Stored Murcko scaffold
- O1CCC2OCCC12
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.
- Isosorbide dinitrate#1319
- 16051-77-7#7859
- 103408641#25274
- 11533062#39201
- [O-][N+](=O)OC1COC2C(COC12)O[N+]([O-])=O#155394
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 123.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 236.137 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.044
- 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.
Ames Categorization
Dataset #6 · 87-33-2
Liver Toxcicity
Dataset #17 · 103770448