Molecule card · MolClass #39238
22416187
22416187: 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
- 22416187Mitochondrial Fusion · compound_name
- MolClass ID
- 39238
- InChIKey
- BEGMAJQQZDAWNZ-GXDHUFHOSA-N
- Canonical SMILES
- CS(=O)(=O)Oc3ccccc3(C=C1N=C(OC1(=O))c2ccc(F)cc2)
- Standard InChI
- InChI=1S/C17H12FNO5S/c1-25(21,22)24-15-5-3-2-4-12(15)10-14-17(20)23-16(19-14)11-6-8-13(18)9-7-11/h2-10H,1H3/b14-10+
- Stored Murcko scaffold
- N=1C([CH]OC1c2ccccc2)=Cc3ccccc3
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- 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
- 90.41 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 361.346 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.614
- 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 · 22416187