Molecule card · MolClass #50250
22400976
22400976: 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
- 22400976Mitochondrial Fusion · compound_name
- MolClass ID
- 50250
- InChIKey
- Not recorded
- Canonical SMILES
- CCOC(=O)c1c(C)[nH]c(c1(C))C=2CSC(=NN=2)Nc3cccc(c3)Cl
- Standard InChI
- null
- Stored Murcko scaffold
- N=1N=C(c2ccc[nH]2)CSC1Nc3ccccc3
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.
- 17516670#50277
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 104.14 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 390.889 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.005
- 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 · 22400976