Molecule card · MolClass #45826
4245739
4245739: 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
- 4245739Mitochondrial Fusion · compound_name
- MolClass ID
- 45826
- InChIKey
- JFMSKBBKWBFBTG-UHFFFAOYSA-N
- Canonical SMILES
- CCS(=O)(=O)NC(C)C(c1cccs1)N2CCN(C)CC2
- Standard InChI
- InChI=1S/C14H25N3O2S2/c1-4-21(18,19)15-12(2)14(13-6-5-11-20-13)17-9-7-16(3)8-10-17/h5-6,11-12,14-15H,4,7-10H2,1-3H3
- Stored Murcko scaffold
- s1cccc1CN2CCNCC2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 89.27 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 331.5 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.607
- 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 · 4245739