Molecule card · MolClass #32909
14734377
14734377: 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
- 14734377Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32909
- InChIKey
- GWGQYIUQJQAYJJ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NCc1cccc(c1)Cl)c4cnn2c4(NC(CC2C(F)(F)F)c3ccco3)
- Standard InChI
- InChI=1S/C19H16ClF3N4O2/c20-12-4-1-3-11(7-12)9-24-18(28)13-10-25-27-16(19(21,22)23)8-14(26-17(13)27)15-5-2-6-29-15/h1-7,10,14,16,26H,8-9H2,(H,24,28)
- Stored Murcko scaffold
- n1cc([CH]NCc2ccccc2)c3NC(c4occc4)CCn13
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.09 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 424.805 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.273
- 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 · 14734377