Molecule card · MolClass #49849
22416035
22416035: 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
- 22416035Mitochondrial Fusion · compound_name
- MolClass ID
- 49849
- InChIKey
- DPRZKNDPFKQQOC-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cccc(c1)Nc4nc2ccccc2c(NCc3ccco3)n4
- Standard InChI
- InChI=1S/C20H18N4O/c1-14-6-4-7-15(12-14)22-20-23-18-10-3-2-9-17(18)19(24-20)21-13-16-8-5-11-25-16/h2-12H,13H2,1H3,(H2,21,22,23,24)
- Stored Murcko scaffold
- n1c(nc(NCc2occc2)c3ccccc13)Nc4ccccc4
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 62.98 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 330.384 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.242
- 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 · 22416035