Molecule card · MolClass #9065
111070-55-4
111070-55-4: 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
- MolClass ID
- 9065
- InChIKey
- DQXWSAXEIGMNAX-UXBLZVDNSA-N
- Canonical SMILES
- O=[N+]([O-])c2ccc(C=Nn1cccn1)o2
- Standard InChI
- InChI=1S/C8H6N4O3/c13-12(14)8-3-2-7(15-8)6-10-11-5-1-4-9-11/h1-6H/b10-6+
- Stored Murcko scaffold
- n1cccn1N=Cc2occc2
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 86.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 206.159 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.876
- 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 · 111070-55-4