Molecule card · MolClass #29699
856786
856786: 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
- 856786Antifungal Pump Inhibitors · compound_name856786Mitochondrial Fusion · compound_name
- MolClass ID
- 29699
- InChIKey
- OYWFPLMLVSSSLE-UHFFFAOYSA-N
- Canonical SMILES
- COc2ncnc1c2(NC(=O)CS1)
- Standard InChI
- InChI=1S/C7H7N3O2S/c1-12-6-5-7(9-3-8-6)13-2-4(11)10-5/h3H,2H2,1H3,(H,10,11)
- Stored Murcko scaffold
- n1cnc2SC[CH]Nc2c1
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
- 4
- 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
- 89.41 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 197.216 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.346
- 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 · 856786
Mitochondrial Fusion
Dataset #19 · 856786