Molecule card · MolClass #50416
17512505
17512505: 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
- 17512505Mitochondrial Fusion · compound_name
- MolClass ID
- 50416
- InChIKey
- WZMSWWOGFOYOIV-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc1cccc(F)c1)c2cc(ccc2(F))S(=O)(=O)NCCC3=CCCCC3
- Standard InChI
- InChI=1S/C21H22F2N2O3S/c22-16-7-4-8-17(13-16)25-21(26)19-14-18(9-10-20(19)23)29(27,28)24-12-11-15-5-2-1-3-6-15/h4-5,7-10,13-14,24H,1-3,6,11-12H2,(H,25,26)
- Stored Murcko scaffold
- S(NCCC1=CCCCC1)c2cccc([CH]Nc3ccccc3)c2
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.65 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 420.475 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.322
- 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 · 17512505