Molecule card · MolClass #29306
17387078
17387078: 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
- 17387078Antifungal Pump Inhibitors · compound_name17387078Mitochondrial Fusion · compound_name
- MolClass ID
- 29306
- InChIKey
- NAEKWEIVYGPBHT-UHFFFAOYSA-N
- Canonical SMILES
- Cc2ccc3nc1ccc(cn1c3(c2))[N+](=O)[O-]
- Standard InChI
- InChI=1S/C12H9N3O2/c1-8-2-4-10-11(6-8)14-7-9(15(16)17)3-5-12(14)13-10/h2-7H,1H3
- Stored Murcko scaffold
- n1c2ccccc2n3ccccc13
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.
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
- 60.44 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 227.219 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.617
- 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.
Antifungal Pump Inhibitors
Dataset #18 · 17387078
Mitochondrial Fusion
Dataset #19 · 17387078