Molecule card · MolClass #50783
17433182
17433182: 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
- 17433182Mitochondrial Fusion · compound_name
- MolClass ID
- 50783
- InChIKey
- ZNASBBSBIDHMQE-UHFFFAOYSA-N
- Canonical SMILES
- COc2ccccc2(NC(NC1CCCCCC1)=S)
- Standard InChI
- InChI=1S/C15H22N2OS/c1-18-14-11-7-6-10-13(14)17-15(19)16-12-8-4-2-3-5-9-12/h6-7,10-12H,2-5,8-9H2,1H3,(H2,16,17,19)
- 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.
- 22415424#49890
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 65.38 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 278.415 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.003
- 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 · 17433182