Molecule card · MolClass #29061
49674294
49674294: 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
- 49674294Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29061
- InChIKey
- ZSLFRTRHWPFIIR-UHFFFAOYSA-N
- Canonical SMILES
- CC(O)CNc3ncnc2cc(c1ccc(F)cc1)sc23
- Standard InChI
- InChI=1S/C15H14FN3OS/c1-9(20)7-17-15-14-12(18-8-19-15)6-13(21-14)10-2-4-11(16)5-3-10/h2-6,8-9,20H,7H2,1H3,(H,17,18,19)
- Stored Murcko scaffold
- n1cnc2cc(sc2c1)-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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 86.28 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 303.356 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.444
- 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 · 49674294