Molecule card · MolClass #52287
866021
866021: 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
- 866021Mitochondrial Fusion · compound_name
- MolClass ID
- 52287
- InChIKey
- YGLDLSMARTWODG-UHFFFAOYSA-N
- Canonical SMILES
- CS(=O)(=O)N(Cc1cc2ccccc2(nc1(O)))C3CCCCC3
- Standard InChI
- InChI=1S/C17H22N2O3S/c1-23(21,22)19(15-8-3-2-4-9-15)12-14-11-13-7-5-6-10-16(13)18-17(14)20/h5-7,10-11,15H,2-4,8-9,12H2,1H3,(H,18,20)
- Stored Murcko scaffold
- n1cc(cc2ccccc12)CNC3CCCCC3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 78.88 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 334.435 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.62
- 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 · 866021