Molecule card · MolClass #42098
17410444
17410444: 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
- 17410444Mitochondrial Fusion · compound_name
- MolClass ID
- 42098
- InChIKey
- SUEXHLXKGMPFDW-UHFFFAOYSA-N
- Canonical SMILES
- CC(Oc1ccc(c(F)c1)c2ccccc2)c3ccn(n3)S(=O)(=O)c5cccc4ccccc45
- Standard InChI
- InChI=1S/C27H21FN2O3S/c1-19(33-22-14-15-23(25(28)18-22)20-8-3-2-4-9-20)26-16-17-30(29-26)34(31,32)27-13-7-11-21-10-5-6-12-24(21)27/h2-19H,1H3
- Stored Murcko scaffold
- n1c(ccn1Sc2cccc3ccccc23)COc4ccc(cc4)-c5ccccc5
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.57 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 472.533 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 7.117
- 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 · 17410444