Molecule card · MolClass #25690
24788101
24788101: 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
- 24788101Antifungal Pump Inhibitors · compound_name24788101Mitochondrial Fusion · compound_name
- MolClass ID
- 25690
- InChIKey
- PKBVCSNCOXHULL-KNZZERQRSA-N
- Canonical SMILES
- OCC(O)C1OC2NC(OC2(C1(O)))=S
- Standard InChI
- InChI=1S/C7H11NO5S/c9-1-2(10)4-3(11)5-6(12-4)8-7(14)13-5/h2-6,9-11H,1H2,(H,8,14)/t2-,3?,4?,5?,6?/m1/s1
- Stored Murcko scaffold
- O1[CH]NC2OCCC12
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
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 123.27 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 221.232 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -1.592
- 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 · 24788101
Mitochondrial Fusion
Dataset #19 · 24788101