Molecule card · MolClass #49814
24782266
24782266: 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
- 24782266Mitochondrial Fusion · compound_name
- MolClass ID
- 49814
- InChIKey
- XYOBVUFBQUSQMO-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)c3cc4nc(cc(N2CCC(O)CC2)n4(n3))c5ccccc5
- Standard InChI
- InChI=1S/C24H24N4O2/c1-30-20-9-7-18(8-10-20)22-15-23-25-21(17-5-3-2-4-6-17)16-24(28(23)26-22)27-13-11-19(29)12-14-27/h2-10,15-16,19,29H,11-14H2,1H3
- Stored Murcko scaffold
- n1c(cc(n2nc(cc12)-c3ccccc3)N4CCCCC4)-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.
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 62.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 400.474 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.232
- 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 · 24782266