Molecule card · MolClass #32793
4265866
4265866: 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
- 4265866Antifungal Pump Inhibitors · compound_name4265866Mitochondrial Fusion · compound_name
- MolClass ID
- 32793
- InChIKey
- VRJYEHGOYYFFMJ-UHFFFAOYSA-N
- Canonical SMILES
- CCCOCC3CC2(C(=O)N=C(Nc1ccc(C)cc1)S2)(C(=O)O3)
- Standard InChI
- InChI=1S/C17H20N2O4S/c1-3-8-22-10-13-9-17(15(21)23-13)14(20)19-16(24-17)18-12-6-4-11(2)5-7-12/h4-7,13H,3,8-10H2,1-2H3,(H,18,19,20)
- Stored Murcko scaffold
- N=1[CH]C2(SC1Nc3ccccc3)[CH]OCC2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 102.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 348.418 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.552
- 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 · 4265866
Mitochondrial Fusion
Dataset #19 · 4265866