Molecule card · MolClass #36067
22411582
22411582: 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
- 22411582Mitochondrial Fusion · compound_name
- MolClass ID
- 36067
- InChIKey
- CLSFHZOPSXDAQL-UHFFFAOYSA-N
- Canonical SMILES
- CCC=3C(=O)N1N=C(C=CC1=[N+](c2ccc(cc2)Cl)C=3([O-]))c4ccccc4
- Standard InChI
- InChI=1S/C21H16ClN3O2/c1-2-17-20(26)24(16-10-8-15(22)9-11-16)19-13-12-18(23-25(19)21(17)27)14-6-4-3-5-7-14/h3-13H,2H2,1H3
- Stored Murcko scaffold
- N1=C(C=CC=2N1[CH]C=C[N+]2c3ccccc3)c4ccccc4
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.74 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 377.824 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.646
- 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 · 22411582