Molecule card · MolClass #46679
24800156
24800156: 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
- 24800156Mitochondrial Fusion · compound_name
- MolClass ID
- 46679
- InChIKey
- WLFQCGLWZRPYAQ-UHFFFAOYSA-N
- Canonical SMILES
- COc1cccc(c1)CN2CCN(CC2(CCO))Cc4nc3CCCCc3s4
- Standard InChI
- InChI=1S/C22H31N3O2S/c1-27-19-6-4-5-17(13-19)14-25-11-10-24(15-18(25)9-12-26)16-22-23-20-7-2-3-8-21(20)28-22/h4-6,13,18,26H,2-3,7-12,14-16H2,1H3
- Stored Murcko scaffold
- n1c(sc2c1CCCC2)CN3CCN(Cc4ccccc4)CC3
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.
- 24786477#45119
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 77.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 401.567 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.476
- 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 · 24800156