Molecule card · MolClass #34056
24797301
24797301: 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
- 24797301Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34056
- InChIKey
- ZGNJQTZJKGLXCF-UHFFFAOYSA-N
- Canonical SMILES
- C=CCOc2c(CNC1CCCC1)cc(cc2(OC))Cl
- Standard InChI
- InChI=1S/C16H22ClNO2/c1-3-8-20-16-12(9-13(17)10-15(16)19-2)11-18-14-6-4-5-7-14/h3,9-10,14,18H,1,4-8,11H2,2H3
- Stored Murcko scaffold
- c1ccc(cc1)CNC2CCCC2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 30.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 295.805 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.592
- 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 · 24797301