Molecule card · MolClass #31901
49714723
49714723: 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
- 49714723Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31901
- InChIKey
- BBFQMXRDYMJTLO-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)C2(C1C=CC(C1)N2S(=O)(=O)c3ccc(C)cc3)C(F)(F)F
- Standard InChI
- InChI=1S/C16H16F3NO4S/c1-10-3-7-13(8-4-10)25(22,23)20-12-6-5-11(9-12)15(20,14(21)24-2)16(17,18)19/h3-8,11-12H,9H2,1-2H3
- Stored Murcko scaffold
- S(c1ccccc1)N2CC3C=CC2C3
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.
- 7967354#36475
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.06 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 375.364 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.134
- 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 · 49714723