Molecule card · MolClass #42752
22401573
22401573: 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
- 22401573Mitochondrial Fusion · compound_name
- MolClass ID
- 42752
- InChIKey
- Not recorded
- Canonical SMILES
- O=C(CSc1[nH]c(O)c2cnnc2(n1))NCc3ccc(F)cc3
- Standard InChI
- null
- Stored Murcko scaffold
- n1nc-2nc(SC[CH]NCc3ccccc3)[nH]cc2c1
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
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 129.09 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 333.342 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.343
- 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 · 22401573