Molecule card · MolClass #25274
103408641
103408641: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 103408641Liver Toxcicity · compound_name
- MolClass ID
- 25274
- InChIKey
- YWXYYJSYQOXTPL-SLPGGIOYSA-N
- Canonical SMILES
- OC1COC2C(COC12)O[N+](=O)[O-]
- Standard InChI
- InChI=1S/C6H9NO6/c8-3-1-11-6-4(13-7(9)10)2-12-5(3)6/h3-6,8H,1-2H2/t3-,4+,5+,6+/m0/s1
- 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
- 87-33-2#8962
- 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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 91.06 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 191.139 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.908
- 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.
Liver Toxcicity
Dataset #17 · 103408641