Molecule card · MolClass #51070
17410248
17410248: 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
- 17410248Mitochondrial Fusion · compound_name
- MolClass ID
- 51070
- InChIKey
- FKRDXYKXWCMLIY-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)S(=O)(=O)N4CC2CCCN2c3cc(ccc34)C(F)(F)F
- Standard InChI
- InChI=1S/C19H19F3N2O3S/c1-27-15-5-7-16(8-6-15)28(25,26)24-12-14-3-2-10-23(14)18-11-13(19(20,21)22)4-9-17(18)24/h4-9,11,14H,2-3,10,12H2,1H3
- Stored Murcko scaffold
- S(c1ccccc1)N2c3ccccc3N4CCCC4C2
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 412.428 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.9
- 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 · 17410248