Molecule card · MolClass #44839
24786102
24786102: 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
- 24786102Mitochondrial Fusion · compound_name
- MolClass ID
- 44839
- InChIKey
- ZPIHXDTXYCPSAN-UHFFFAOYSA-N
- Canonical SMILES
- CN(Cc1ccccc1)C(=O)c5nc2ccccn2c5(CN4CCCC4(c3nccs3))
- Standard InChI
- InChI=1S/C24H25N5OS/c1-27(16-18-8-3-2-4-9-18)24(30)22-20(29-14-6-5-11-21(29)26-22)17-28-13-7-10-19(28)23-25-12-15-31-23/h2-6,8-9,11-12,14-15,19H,7,10,13,16-17H2,1H3
- Stored Murcko scaffold
- n1ccsc1C2N(Cc3c(nc4ccccn43)[CH][N]Cc5ccccc5)CCC2
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- 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
- 81.98 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 431.555 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.554
- 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 · 24786102