Molecule card · MolClass #25665
850078
850078: 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
- 850078Antifungal Pump Inhibitors · compound_name850078Mitochondrial Fusion · compound_name
- MolClass ID
- 25665
- InChIKey
- DPAYLXMDZVRDOT-UHFFFAOYSA-N
- Canonical SMILES
- Cc2nc1n(CC(O)CS1)n2
- Standard InChI
- InChI=1S/C6H9N3OS/c1-4-7-6-9(8-4)2-5(10)3-11-6/h5,10H,2-3H2,1H3
- Stored Murcko scaffold
- n1cnn2c1SCCC2
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
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 76.24 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 171.221 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.435
- 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 · 850078
Mitochondrial Fusion
Dataset #19 · 850078