Molecule card · MolClass #25358
103235497
103235497: 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
- 103235497Liver Toxcicity · compound_name
- MolClass ID
- 25358
- InChIKey
- ORYDPOVDJJZGHQ-UHFFFAOYSA-N
- Canonical SMILES
- Nc2n[n+]([O-])c1ccccc1[n+]2([O-])
- Standard InChI
- InChI=1S/C7H6N4O2/c8-7-9-11(13)6-4-2-1-3-5(6)10(7)12/h1-4H,(H2,8,9)
- Stored Murcko scaffold
- n1c[nH+]c2ccccc2[nH+]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.
- ZINC17175931#23610
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 92.79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 178.148 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.813
- 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 · 103235497