Molecule card · MolClass #25926
26732506
26732506: 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
- 26732506Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 25926
- InChIKey
- FAVBBFZGELRAIG-FVCCEPFGSA-N
- Canonical SMILES
- O=S3(=O)(NCC24(CC(c1ccc(F)cc1)C(CC23)O4))
- Standard InChI
- InChI=1S/C13H14FNO3S/c14-9-3-1-8(2-4-9)10-6-13-7-15-19(16,17)12(13)5-11(10)18-13/h1-4,10-12,15H,5-7H2/t10-,11-,12+,13-/m1/s1
- Stored Murcko scaffold
- O1C2CC3SNCC13CC2c4ccccc4
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.78 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 283.32 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.09
- 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 · 26732506