Molecule card · MolClass #32646
14729521
14729521: 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
- 14729521Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32646
- InChIKey
- YCOROBPEQMAGOW-UHFFFAOYSA-N
- Canonical SMILES
- O=S(=O)(c1ccc2ccccc2(c1))N3CCN=C(C=C3)C(F)(F)F
- Standard InChI
- InChI=1S/C16H13F3N2O2S/c17-16(18,19)15-7-9-21(10-8-20-15)24(22,23)14-6-5-12-3-1-2-4-13(12)11-14/h1-7,9,11H,8,10H2
- Stored Murcko scaffold
- N1=CC=CN(Sc2ccc3ccccc3c2)CC1
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.12 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 354.349 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.882
- 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 · 14729521