Molecule card · MolClass #34990
17514252
17514252: 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
- 17514252Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34990
- InChIKey
- PCUXRYBEDDOJPT-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)OC(=O)C(C(=O)C(F)(F)F)c2cc(NS(=O)(=O)c1ccc(C)cc1(C))c3ccccc3(c2(O))
- Standard InChI
- InChI=1S/C25H24F3NO6S/c1-13(2)35-24(32)21(23(31)25(26,27)28)18-12-19(16-7-5-6-8-17(16)22(18)30)29-36(33,34)20-10-9-14(3)11-15(20)4/h5-13,21,29-30H,1-4H3
- Stored Murcko scaffold
- S(Nc1cccc2ccccc21)c3ccccc3
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.
- 4259325#52069
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 118.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 523.523 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.752
- 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 · 17514252