Molecule card · MolClass #25066
124960598
124960598: 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
- 124960598Liver Toxcicity · compound_name
- MolClass ID
- 25066
- InChIKey
- UIDWQGRXEVDFCA-XCVCLJGOSA-N
- Canonical SMILES
- OCN2C(=O)CN(N=Cc1ccc(o1)[N+](=O)[O-])C2(=O)
- Standard InChI
- InChI=1S/C9H8N4O6/c14-5-11-7(15)4-12(9(11)16)10-3-6-1-2-8(19-6)13(17)18/h1-3,14H,4-5H2/b10-3+
- Stored Murcko scaffold
- [N]1[CH]N(N=Cc2occc2)C[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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 129.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 268.183 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.335
- 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 · 124960598