Molecule card · MolClass #50695
17505416
17505416: 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
- 17505416Mitochondrial Fusion · compound_name
- MolClass ID
- 50695
- InChIKey
- PLYIPHNGTHHCJK-UHFFFAOYSA-N
- Canonical SMILES
- COc1cccc(c1)Nc3c5CCCc5(nc4c(c2ccccc2)c(C)nn34)
- Standard InChI
- InChI=1S/C23H22N4O/c1-15-21(16-8-4-3-5-9-16)23-25-20-13-7-12-19(20)22(27(23)26-15)24-17-10-6-11-18(14-17)28-2/h3-6,8-11,14,24H,7,12-13H2,1-2H3
- Stored Murcko scaffold
- n1cc(-c2ccccc2)c3nc4c(c(Nc5ccccc5)n13)CCC4
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.
- 17505424#50690
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- 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
- 51.45 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 370.448 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.782
- 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 · 17505416