Molecule card · MolClass #50861
17415279
17415279: 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
- 17415279Mitochondrial Fusion · compound_name
- MolClass ID
- 50861
- InChIKey
- KYFJSKVURVSJGN-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)c4csc5ncnc(Nc2ccc(cc2)N3CCOCC3)c45
- Standard InChI
- InChI=1S/C23H22N4OS/c1-16-2-4-17(5-3-16)20-14-29-23-21(20)22(24-15-25-23)26-18-6-8-19(9-7-18)27-10-12-28-13-11-27/h2-9,14-15H,10-13H2,1H3,(H,24,25,26)
- Stored Murcko scaffold
- n1cnc(Nc2ccc(cc2)N3CCOCC3)c4c1scc4-c5ccccc5
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
- 5
- 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
- 78.52 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 402.514 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.757
- 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 · 17415279