Molecule card · MolClass #28931
26730342
26730342: 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
- 26730342Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28931
- InChIKey
- FHIOMHQSKPJARB-UFWORHAWSA-N
- Canonical SMILES
- CN2c3ccsc3(C(O)=C(C=Nc1cccc(c1)C(F)(F)F)S2(=O)(=O))
- Standard InChI
- InChI=1S/C15H11F3N2O3S2/c1-20-11-5-6-24-14(11)13(21)12(25(20,22)23)8-19-10-4-2-3-9(7-10)15(16,17)18/h2-8,21H,1H3/b19-8+
- Stored Murcko scaffold
- N(=CC=1SNc2ccsc2C1)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.
No other molecules currently have this stored scaffold.
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 106.59 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 388.387 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.014
- 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 · 26730342