Molecule card · MolClass #49528
24794988
24794988: 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
- 24794988Mitochondrial Fusion · compound_name
- MolClass ID
- 49528
- InChIKey
- LEJSXENWXKNEKG-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NC1CCCCCC1)C(NCc2ccccc2)=S
- Standard InChI
- InChI=1S/C16H22N2OS/c19-15(18-14-10-6-1-2-7-11-14)16(20)17-12-13-8-4-3-5-9-13/h3-5,8-9,14H,1-2,6-7,10-12H2,(H,17,20)(H,18,19)
- Stored Murcko scaffold
- c1ccc(cc1)CN[CH][CH]NC2CCCCCC2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 73.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 290.425 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.512
- 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 · 24794988