Molecule card · MolClass #30878
4254687
4254687: 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
- 4254687Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30878
- InChIKey
- VFAIMHLAWCHGIV-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccccc1c2cn(nc2(N))S(=O)(=O)c3ccc(F)cc3
- Standard InChI
- InChI=1S/C16H14FN3O3S/c1-23-15-5-3-2-4-13(15)14-10-20(19-16(14)18)24(21,22)12-8-6-11(17)7-9-12/h2-10H,1H3,(H2,18,19)
- Stored Murcko scaffold
- n1cc(cn1Sc2ccccc2)-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.
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 95.59 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 347.366 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.086
- 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 · 4254687