Molecule card · MolClass #35383
4265666
4265666: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 4265666Antifungal Pump Inhibitors · compound_name4265666Mitochondrial Fusion · compound_name
- MolClass ID
- 35383
- InChIKey
- GJYSHYWCXASKOX-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CCSc1nc(cc(n1)C(F)(F)F)c2ccco2)N3CCN(CC3)c4ccccc4
- Standard InChI
- InChI=1S/C22H21F3N4O2S/c23-22(24,25)19-15-17(18-7-4-13-31-18)26-21(27-19)32-14-8-20(30)29-11-9-28(10-12-29)16-5-2-1-3-6-16/h1-7,13,15H,8-12,14H2
- Stored Murcko scaffold
- n1ccc(nc1SCC[CH]N2CCN(c3ccccc3)CC2)-c4occc4
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 87.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 462.49 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.641
- 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 · 4265666
Mitochondrial Fusion
Dataset #19 · 4265666