Molecule card · MolClass #44299
17414951
17414951: 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
- 17414951Mitochondrial Fusion · compound_name
- MolClass ID
- 44299
- InChIKey
- FJNIDXRQNOEFNU-YYADALCUSA-N
- Canonical SMILES
- COc1cc2CCN3C(CCC(C#N)=C3(c2(cc1(OC))))=NC(=O)c4ccc(cc4)Cl
- Standard InChI
- InChI=1S/C23H20ClN3O3/c1-29-19-11-15-9-10-27-21(26-23(28)14-3-6-17(24)7-4-14)8-5-16(13-25)22(27)18(15)12-20(19)30-2/h3-4,6-7,11-12H,5,8-10H2,1-2H3/b26-21+
- Stored Murcko scaffold
- N([CH]c1ccccc1)=C2N3C(=CCC2)c4ccccc4CC3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 421.877 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.234
- 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 · 17414951