Molecule card · MolClass #28442
26658575
26658575: 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
- 26658575Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28442
- InChIKey
- APPNYHDZWMOCNO-UHFFFAOYSA-O
- Canonical SMILES
- CC(C(=O)c1ccccc1)[n+]2cccc(c2)C(N)=O
- Standard InChI
- InChI=1S/C15H14N2O2/c1-11(14(18)12-6-3-2-4-7-12)17-9-5-8-13(10-17)15(16)19/h2-11H,1H3,(H-,16,19)/p+1
- Stored Murcko scaffold
- c1ccc(cc1)[CH]C[n+]2ccccc2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.04 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 255.292 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.692
- 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 · 26658575