Molecule card · MolClass #49152
24821991
24821991: 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
- 24821991Mitochondrial Fusion · compound_name
- MolClass ID
- 49152
- InChIKey
- PAQXWPIBRKRSRA-RDRPBHBLSA-N
- Canonical SMILES
- N#CCC(=O)NN=Cc4cc(c1ccccc1)n(c2ccc(cc2)Cl)c4(c3ccccc3)
- Standard InChI
- InChI=1S/C26H19ClN4O/c27-22-11-13-23(14-12-22)31-24(19-7-3-1-4-8-19)17-21(18-29-30-25(32)15-16-28)26(31)20-9-5-2-6-10-20/h1-14,17-18H,15H2,(H,30,32)/b29-18+
- Stored Murcko scaffold
- c1ccc(cc1)-c2ccc(-c3ccccc3)n2-c4ccccc4
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.
- 24817487#49210
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
- 70.18 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 438.909 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.702
- 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 · 24821991