Molecule card · MolClass #33905
87342041
87342041: 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
- 87342041Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33905
- InChIKey
- VEGALJBJUKPCON-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C3=CN(Cc1cccc(F)c1)S(=O)(=O)N(C)C3(c2ccccc2)
- Standard InChI
- InChI=1S/C20H21FN2O4S/c1-3-27-20(24)18-14-23(13-15-8-7-11-17(21)12-15)28(25,26)22(2)19(18)16-9-5-4-6-10-16/h4-12,14,19H,3,13H2,1-2H3
- Stored Murcko scaffold
- S1NC(C=CN1Cc2ccccc2)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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 404.457 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.604
- 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 · 87342041