Molecule card · MolClass #49890
22415424
22415424: 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
- 22415424Mitochondrial Fusion · compound_name
- MolClass ID
- 49890
- InChIKey
- JTWHJKXXRYHBMC-UHFFFAOYSA-N
- Canonical SMILES
- COc2ccc(NC(NC1CCCCCC1)=S)c(c2)OC
- Standard InChI
- InChI=1S/C16H24N2O2S/c1-19-13-9-10-14(15(11-13)20-2)18-16(21)17-12-7-5-3-4-6-8-12/h9-12H,3-8H2,1-2H3,(H2,17,18,21)
- Stored Murcko scaffold
- c1ccc(cc1)N[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.
- 17433182#50783
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- 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
- 74.61 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 308.441 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.918
- 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 · 22415424