Molecule card · MolClass #8460
6850-22-2
6850-22-2: 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
- 26660321Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 8460
- InChIKey
- RJFYXEGJMSZKIR-UHFFFAOYSA-N
- Canonical SMILES
- Cn1cc2ccc(cc2(n1))[N+](=O)[O-]
- Standard InChI
- InChI=1S/C8H7N3O2/c1-10-5-6-2-3-7(11(12)13)4-8(6)9-10/h2-5H,1H3
- Stored Murcko scaffold
- n1[nH]cc2ccccc12
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 60.96 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 177.16 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.157
- 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 · 6850-22-2
Antifungal Pump Inhibitors
Dataset #18 · 26660321