Molecule card · MolClass #32942
24799758
24799758: 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
- 24799758Antifungal Pump Inhibitors · compound_name24799758Mitochondrial Fusion · compound_name
- MolClass ID
- 32942
- InChIKey
- WOXZXDYYQLAWDH-UHFFFAOYSA-N
- Canonical SMILES
- Cc3ccc(c2nc(CN(C)C1CCOCC1)c(C)o2)s3
- Standard InChI
- InChI=1S/C16H22N2O2S/c1-11-4-5-15(21-11)16-17-14(12(2)20-16)10-18(3)13-6-8-19-9-7-13/h4-5,13H,6-10H2,1-3H3
- Stored Murcko scaffold
- n1c(occ1CNC2CCOCC2)-c3sccc3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 66.74 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 306.425 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.382
- 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 · 24799758
Mitochondrial Fusion
Dataset #19 · 24799758