Molecule card · MolClass #40840
844718
844718: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 844718Mitochondrial Fusion · compound_name
- MolClass ID
- 40840
- InChIKey
- KRPHJQAXNPHVRE-UHFFFAOYSA-N
- Canonical SMILES
- Nc1csnc1(C(=O)O)
- Standard InChI
- InChI=1S/C4H4N2O2S/c5-2-1-9-6-3(2)4(7)8/h1H,5H2,(H,7,8)
- Stored Murcko scaffold
- n1sccc1
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.
- 26530-20-1#2590
- 55965-84-9#4290
- 52547-00-9#6318
- 24823053#26335
- 3712520#26585
- 57264362#29139
- 851577#29740
- 24808540#33182
- 4246755#39947
- 4250366#46158
- 4247660#46444
- 4243724#47783
- CC(=O)CSc1snc(SCC(C)=O)c1C#N#154367
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 104.45 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 144.153 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.47
- 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.
Mitochondrial Fusion
Dataset #19 · 844718