Molecule card · MolClass #50042
22409336
22409336: 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
- 22409336Mitochondrial Fusion · compound_name
- MolClass ID
- 50042
- InChIKey
- IVYKAVMWXQNGAL-UHFFFAOYSA-N
- Canonical SMILES
- CCOc1ccc(cc1)S(=O)(=O)N2CCN(CC2)C(=O)c4cc3CCCCc3s4
- Standard InChI
- InChI=1S/C21H26N2O4S2/c1-2-27-17-7-9-18(10-8-17)29(25,26)23-13-11-22(12-14-23)21(24)20-15-16-5-3-4-6-19(16)28-20/h7-10,15H,2-6,11-14H2,1H3
- Stored Murcko scaffold
- s1c(cc2c1CCCC2)[CH]N3CCN(Sc4ccccc4)CC3
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.
- 22409261#34871
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 103.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 434.575 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.264
- 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 · 22409336