Molecule card · MolClass #47464
24821916
24821916: 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
- 24821916Mitochondrial Fusion · compound_name
- MolClass ID
- 47464
- InChIKey
- UEIOKKDNWBRYNG-UHFFFAOYSA-N
- Canonical SMILES
- OCCC(c1cccc(c1)C(F)(F)F)N2CCS(=O)(=O)CC2
- Standard InChI
- InChI=1S/C14H18F3NO3S/c15-14(16,17)12-3-1-2-11(10-12)13(4-7-19)18-5-8-22(20,21)9-6-18/h1-3,10,13,19H,4-9H2
- Stored Murcko scaffold
- S1CCN(Cc2ccccc2)CC1
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.
- 24821058#46137
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 65.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 337.359 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.99
- 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 · 24821916