Molecule card · MolClass #27739
17409286
17409286: 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
- 17409286Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27739
- InChIKey
- NFLUVYAVLUKKPH-UHFFFAOYSA-N
- Canonical SMILES
- OC(C2C[N+]1(CF)(CCC2(CC1)))(c3cccs3)c4cccs4
- Standard InChI
- InChI=1S/C17H21FNOS2/c18-12-19-7-5-13(6-8-19)14(11-19)17(20,15-3-1-9-21-15)16-4-2-10-22-16/h1-4,9-10,13-14,20H,5-8,11-12H2/q+1
- Stored Murcko scaffold
- s1cccc1C(c2sccc2)C3C[NH+]4CCC3CC4
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
- 1
- 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
- 76.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 338.486 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.693
- 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 · 17409286