Molecule card · MolClass #26934
14745059
14745059: 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
- 14745059Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26934
- InChIKey
- AQWULWCLJYINFZ-UHFFFAOYSA-N
- Canonical SMILES
- CN3c1ccccc1C(C)(C)C23(CC(CCl)=NO2)
- Standard InChI
- InChI=1S/C14H17ClN2O/c1-13(2)11-6-4-5-7-12(11)17(3)14(13)8-10(9-15)16-18-14/h4-7H,8-9H2,1-3H3
- Stored Murcko scaffold
- N=1OC2(Nc3ccccc3C2)CC1
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
- 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
- 24.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 264.751 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.529
- 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 · 14745059