Molecule card · MolClass #50040
22409169
22409169: 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
- 22409169Mitochondrial Fusion · compound_name
- MolClass ID
- 50040
- InChIKey
- OKHSOCMXXJFCNQ-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)CNc3nc(nc2ccccc23)c4cccs4
- Standard InChI
- InChI=1S/C20H17N3S/c1-14-8-10-15(11-9-14)13-21-19-16-5-2-3-6-17(16)22-20(23-19)18-7-4-12-24-18/h2-12H,13H2,1H3,(H,21,22,23)
- Stored Murcko scaffold
- n1c(nc(NCc2ccccc2)c3ccccc13)-c4sccc4
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- 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
- 66.05 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 331.436 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.696
- 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 · 22409169