Molecule card · MolClass #50123
22405867
22405867: 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
- 22405867Mitochondrial Fusion · compound_name
- MolClass ID
- 50123
- InChIKey
- NPIYFUKWIIWJIQ-SLEBQGDGSA-N
- Canonical SMILES
- CC(C)(C)c1ccc(cc1)C(=O)NN=C5C2CN3CCN(C2)CC5(C3)(c4ccccc4)
- Standard InChI
- InChI=1S/C26H32N4O/c1-25(2,3)21-11-9-19(10-12-21)24(31)28-27-23-20-15-29-13-14-30(16-20)18-26(23,17-29)22-7-5-4-6-8-22/h4-12,20H,13-18H2,1-3H3,(H,28,31)/b27-23+
- Stored Murcko scaffold
- N(N[CH]c1ccccc1)=C2C3CN4CCN(C3)CC2(c5ccccc5)C4
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 47.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 416.559 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.661
- 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 · 22405867