Molecule card · MolClass #44702
24790916
24790916: 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
- 24790916Mitochondrial Fusion · compound_name
- MolClass ID
- 44702
- InChIKey
- LLBHOUNRYKRMBV-UHFFFAOYSA-N
- Canonical SMILES
- CCCS(=O)(=O)N1CCN=C1SCc2ccc(C)cc2
- Standard InChI
- InChI=1S/C14H20N2O2S2/c1-3-10-20(17,18)16-9-8-15-14(16)19-11-13-6-4-12(2)5-7-13/h4-7H,3,8-11H2,1-2H3
- Stored Murcko scaffold
- N1=C(SCc2ccccc2)NCC1
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
- 4
- 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
- 83.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 312.454 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.361
- 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 · 24790916