Molecule card · MolClass #51257
17388459
17388459: 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
- 17388459Mitochondrial Fusion · compound_name
- MolClass ID
- 51257
- InChIKey
- OKSJPILHDREZGI-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)(C)c1ccc(cc1)CSc4nnc(c2ccccn2)n4(Cc3ccco3)
- Standard InChI
- InChI=1S/C23H24N4OS/c1-23(2,3)18-11-9-17(10-12-18)16-29-22-26-25-21(20-8-4-5-13-24-20)27(22)15-19-7-6-14-28-19/h4-14H,15-16H2,1-3H3
- Stored Murcko scaffold
- n1nc(-c2ncccc2)n(c1SCc3ccccc3)Cc4occc4
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.
- 861709#52351
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 82.04 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 404.53 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.564
- 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 · 17388459