Molecule card · MolClass #32721
4265668
4265668: 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
- 4265668Antifungal Pump Inhibitors · compound_name4265668Mitochondrial Fusion · compound_name
- MolClass ID
- 32721
- InChIKey
- UVBVZIZPWRFCLJ-UHFFFAOYSA-N
- Canonical SMILES
- OC=4OCC5=Nc1ccccc1SC(c2ccc3OCOc3(c2))C=45
- Standard InChI
- InChI=1S/C18H13NO4S/c20-18-16-12(8-21-18)19-11-3-1-2-4-15(11)24-17(16)10-5-6-13-14(7-10)23-9-22-13/h1-7,17,20H,8-9H2
- Stored Murcko scaffold
- N=1c2ccccc2SC(c3ccc4OCOc4c3)C5=COCC15
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 85.58 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 339.367 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.763
- 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 · 4265668
Mitochondrial Fusion
Dataset #19 · 4265668