Molecule card · MolClass #34196
56318329
56318329: 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
- 56318329Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34196
- InChIKey
- GWGZSZZODNGGOD-UHFFFAOYSA-N
- Canonical SMILES
- O=C(COC(=O)c1ccc(nc1)Cl)Nc2c(cccc2Cl)C(F)(F)F
- Standard InChI
- InChI=1S/C15H9Cl2F3N2O3/c16-10-3-1-2-9(15(18,19)20)13(10)22-12(23)7-25-14(24)8-4-5-11(17)21-6-8/h1-6H,7H2,(H,22,23)
- Stored Murcko scaffold
- n1cccc(c1)[CH]OC[CH]Nc2ccccc2
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.
- 2062648#17848
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- 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
- 68.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 393.145 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.702
- 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 · 56318329