Molecule card · MolClass #49647
24790101
24790101: 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
- 24790101Mitochondrial Fusion · compound_name
- MolClass ID
- 49647
- InChIKey
- ANWOZKKGJDTRPX-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)c3cc4nc(cc(N2CCCC(O)C2)n4(n3))c5ccccc5
- Standard InChI
- InChI=1S/C24H24N4O2/c1-30-20-11-9-18(10-12-20)22-14-23-25-21(17-6-3-2-4-7-17)15-24(28(23)26-22)27-13-5-8-19(29)16-27/h2-4,6-7,9-12,14-15,19,29H,5,8,13,16H2,1H3
- 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 · 24790101