Molecule card · MolClass #50505
17511354
17511354: 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
- 17511354Mitochondrial Fusion · compound_name
- MolClass ID
- 50505
- InChIKey
- KMFLOKLULODDRT-UHFFFAOYSA-N
- Canonical SMILES
- CCOc1ccc(OCC)c(c1)S(=O)(=O)NCCOC34(CC2CC(CC(C2)C3)C4)
- Standard InChI
- InChI=1S/C22H33NO5S/c1-3-26-19-5-6-20(27-4-2)21(12-19)29(24,25)23-7-8-28-22-13-16-9-17(14-22)11-18(10-16)15-22/h5-6,12,16-18,23H,3-4,7-11,13-15H2,1-2H3
- Stored Murcko scaffold
- O(CCNSc1ccccc1)C23CC4CC(CC(C4)C2)C3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 82.24 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 423.568 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.235
- 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 · 17511354