Molecule card · MolClass #52019
7969379
7969379: 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
- 7969379Mitochondrial Fusion · compound_name
- MolClass ID
- 52019
- InChIKey
- ZJZLUSTYWAHDRA-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc3nc1ccccc1n3(CCOc2ccc(cc2)Cl))c4ccco4
- Standard InChI
- InChI=1S/C20H16ClN3O3/c21-14-7-9-15(10-8-14)26-13-11-24-17-5-2-1-4-16(17)22-20(24)23-19(25)18-6-3-12-27-18/h1-10,12H,11,13H2,(H,22,23,25)
- Stored Murcko scaffold
- n1c2ccccc2n(c1N[CH]c3occc3)CCOc4ccccc4
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.
- 4261968#52057
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 381.813 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.133
- 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 · 7969379