Molecule card · MolClass #50630
17506772
17506772: 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
- 17506772Mitochondrial Fusion · compound_name
- MolClass ID
- 50630
- InChIKey
- IYKDDQDAIJXAKD-UHFFFAOYSA-N
- Canonical SMILES
- N#CCc1ccc(cc1)NS(=O)(=O)c2ccc(cc2)C3CCCCC3
- Standard InChI
- InChI=1S/C20H22N2O2S/c21-15-14-16-6-10-19(11-7-16)22-25(23,24)20-12-8-18(9-13-20)17-4-2-1-3-5-17/h6-13,17,22H,1-5,14H2
- Stored Murcko scaffold
- S(Nc1ccccc1)c2ccc(cc2)C3CCCCC3
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.
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 78.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 354.468 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.025
- 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 · 17506772