Molecule card · MolClass #52249
3715066
3715066: 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
- 3715066Mitochondrial Fusion · compound_name
- MolClass ID
- 52249
- InChIKey
- BNZSMYYIQWTHIH-UHFFFAOYSA-N
- Canonical SMILES
- CC5(C)(C4CCC5(C)(c2c4(c(nn2(c1ccccc1))C(=O)Nc3nccs3)))
- Standard InChI
- InChI=1S/C21H22N4OS/c1-20(2)14-9-10-21(20,3)17-15(14)16(18(26)23-19-22-11-12-27-19)24-25(17)13-7-5-4-6-8-13/h4-8,11-12,14H,9-10H2,1-3H3,(H,22,23,26)
- Stored Murcko scaffold
- n1ccsc1N[CH]c2nn(-c3ccccc3)c4c2C5CCC4C5
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 88.05 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 378.492 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.621
- 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 · 3715066