Molecule card · MolClass #48431
17513640
17513640: 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
- 17513640Mitochondrial Fusion · compound_name
- MolClass ID
- 48431
- InChIKey
- NECRYMIQCSTGMC-UHFFFAOYSA-N
- Canonical SMILES
- CCCCN4C(=O)N=C3C(=Cc1ccccc1N3(c2ccc(cc2)Cl))C4(=O)
- Standard InChI
- InChI=1S/C21H18ClN3O2/c1-2-3-12-24-20(26)17-13-14-6-4-5-7-18(14)25(19(17)23-21(24)27)16-10-8-15(22)9-11-16/h4-11,13H,2-3,12H2,1H3
- Stored Murcko scaffold
- n1cnc2c(c1)=Cc3ccccc3N2c4ccccc4
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
- 5
- 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
- 52.98 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 379.84 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.986
- 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 · 17513640