Molecule card · MolClass #49901
22413568
22413568: 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
- 22413568Mitochondrial Fusion · compound_name
- MolClass ID
- 49901
- InChIKey
- BHBYRCDHUBAMEM-UHFFFAOYSA-N
- Canonical SMILES
- COc2ccccc2(CNC(NCCc1ccccc1)=S)
- Standard InChI
- InChI=1S/C17H20N2OS/c1-20-16-10-6-5-9-15(16)13-19-17(21)18-12-11-14-7-3-2-4-8-14/h2-10H,11-13H2,1H3,(H2,18,19,21)
- Stored Murcko scaffold
- c1ccc(cc1)CN[CH]NCCc2ccccc2
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.
- 22415585#49865
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
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 65.38 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 300.42 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.618
- 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 · 22413568