Molecule card · MolClass #52227
3716952
3716952: 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
- 3716952Mitochondrial Fusion · compound_name
- MolClass ID
- 52227
- InChIKey
- BRJHWFYMRHVVEW-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)(C)c1ccc(cc1)c3nnc(n3(C2CCCC2))SCCC#N
- Standard InChI
- InChI=1S/C20H26N4S/c1-20(2,3)16-11-9-15(10-12-16)18-22-23-19(25-14-6-13-21)24(18)17-7-4-5-8-17/h9-12,17H,4-8,14H2,1-3H3
- Stored Murcko scaffold
- n1nc(-c2ccccc2)n(c1)C3CCCC3
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.
- 14744314#51409
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.8 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 354.514 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.72
- 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 · 3716952