Molecule card · MolClass #44439
17504747
17504747: 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
- 17504747Mitochondrial Fusion · compound_name
- MolClass ID
- 44439
- InChIKey
- YFUKIFQJJCTWBR-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)CNC(=O)c3ccc4NC5=Nc2ccccc2C5(=Nc4(c3))
- Standard InChI
- InChI=1S/C23H18N4O/c1-14-6-8-15(9-7-14)13-24-23(28)16-10-11-19-20(12-16)25-21-17-4-2-3-5-18(17)26-22(21)27-19/h2-12H,13H2,1H3,(H,24,28)(H,26,27)
- Stored Murcko scaffold
- N=1c2ccccc2C3=Nc4cc(ccc4NC13)[CH]NCc5ccccc5
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.
- 17509723#32885
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 65.85 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 366.416 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.072
- 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 · 17504747