Molecule card · MolClass #48248
24789838
24789838: 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
- 24789838Mitochondrial Fusion · compound_name
- MolClass ID
- 48248
- InChIKey
- KREQDQLVUJHFTE-UHFFFAOYSA-N
- Canonical SMILES
- O=S(=O)(Cc1ccccc1)NCC2CCCN(C2)Cc3ccc(F)c(F)c3
- Standard InChI
- InChI=1S/C20H24F2N2O2S/c21-19-9-8-17(11-20(19)22)13-24-10-4-7-18(14-24)12-23-27(25,26)15-16-5-2-1-3-6-16/h1-3,5-6,8-9,11,18,23H,4,7,10,12-15H2
- Stored Murcko scaffold
- S(NCC1CN(Cc2ccccc2)CCC1)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.
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 57.79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 394.48 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.486
- 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 · 24789838