Molecule card · MolClass #27661
4240717
4240717: 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
- 4240717Antifungal Pump Inhibitors · compound_name4240717Mitochondrial Fusion · compound_name
- MolClass ID
- 27661
- InChIKey
- NARWLYGPRBKBBA-UHFFFAOYSA-N
- Canonical SMILES
- CC2(C)(NC(C(=O)c1ccccc1)=[N+]([O-])C2(C)(O))
- Standard InChI
- InChI=1S/C13H16N2O3/c1-12(2)13(3,17)15(18)11(14-12)10(16)9-7-5-4-6-8-9/h4-8,14,17H,1-3H3
- Stored Murcko scaffold
- c1ccc(cc1)[CH]C=2NCC[NH+]2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 248.278 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.767
- 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 · 4240717
Mitochondrial Fusion
Dataset #19 · 4240717