Molecule card · MolClass #52457
852193
852193: 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
- 852193Mitochondrial Fusion · compound_name
- MolClass ID
- 52457
- InChIKey
- JPKKDNGXWRMSKW-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(c(C)c1(C))S(=O)(=O)NCc2ccco2
- Standard InChI
- InChI=1S/C14H17NO3S/c1-10-6-7-14(12(3)11(10)2)19(16,17)15-9-13-5-4-8-18-13/h4-8,15H,9H2,1-3H3
- Stored Murcko scaffold
- o1cccc1CNSc2ccccc2
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.
- 4240702#52221
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- 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
- 67.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 279.356 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.378
- 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 · 852193