Molecule card · MolClass #26765
24814236
24814236: 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
- 24814236Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26765
- InChIKey
- SRMOWRGHSFUUDT-UHFFFAOYSA-N
- Canonical SMILES
- CNC(N2CCn3cccc3(C2(c1ccc(F)cc1)))=S
- Standard InChI
- InChI=1S/C15H16FN3S/c1-17-15(20)19-10-9-18-8-2-3-13(18)14(19)11-4-6-12(16)7-5-11/h2-8,14H,9-10H2,1H3,(H,17,20)
- Stored Murcko scaffold
- [N]1CCn2cccc2C1c3ccccc3
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.
- 24816166#49245
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 52.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 289.373 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.319
- 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 · 24814236