Molecule card · MolClass #27126
3717131
3717131: 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
- 3717131Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27126
- InChIKey
- FWTDBTIEEDWDSW-UHFFFAOYSA-N
- Canonical SMILES
- O=S2(=O)(CCN3C(Cc1ccc(cc1)SC(F)F)=CSC3(=N2))
- Standard InChI
- InChI=1S/C13H12F2N2O2S3/c14-12(15)21-11-3-1-9(2-4-11)7-10-8-20-13-16-22(18,19)6-5-17(10)13/h1-4,8,12H,5-7H2
- Stored Murcko scaffold
- N=1SCCN2C1SC=C2Cc3ccccc3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 108.72 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 362.442 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.828
- 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 · 3717131