Molecule card · MolClass #32760
17505876
17505876: 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
- 17505876Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32760
- InChIKey
- UCWKEZUTBRUCLX-UHFFFAOYSA-N
- Canonical SMILES
- CC1CC(O)=C4C(C1)=Nc2ccccc2SC4(c3ccc(F)cc3)
- Standard InChI
- InChI=1S/C20H18FNOS/c1-12-10-16-19(17(23)11-12)20(13-6-8-14(21)9-7-13)24-18-5-3-2-4-15(18)22-16/h2-9,12,20,23H,10-11H2,1H3
- Stored Murcko scaffold
- N=1c2ccccc2SC(c3ccccc3)C4=CCCCC14
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 57.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 339.428 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.118
- 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 · 17505876