Molecule card · MolClass #50084
22407480
22407480: 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
- 22407480Mitochondrial Fusion · compound_name
- MolClass ID
- 50084
- InChIKey
- CIKJUBWQMFXUKK-UHFFFAOYSA-N
- Canonical SMILES
- CC1CCCN(C1)c4nc(nc2c4(c(cs2)c3ccccc3))c5cccnc5
- Standard InChI
- InChI=1S/C23H22N4S/c1-16-7-6-12-27(14-16)22-20-19(17-8-3-2-4-9-17)15-28-23(20)26-21(25-22)18-10-5-11-24-13-18/h2-5,8-11,13,15-16H,6-7,12,14H2,1H3
- Stored Murcko scaffold
- n1cccc(c1)-c2nc3scc(-c4ccccc4)c3c(n2)N5CCCCC5
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.
- 22409207#50043
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 386.515 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.446
- 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 · 22407480