Molecule card · MolClass #42678
848505
848505: 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
- 848505Mitochondrial Fusion · compound_name
- MolClass ID
- 42678
- InChIKey
- ADQURYJQECURIE-UHFFFAOYSA-N
- Canonical SMILES
- CN(Cc1ccncc1)C3CC(=O)N(c2ccc(cc2)Cl)C3(=O)
- Standard InChI
- InChI=1S/C17H16ClN3O2/c1-20(11-12-6-8-19-9-7-12)15-10-16(22)21(17(15)23)14-4-2-13(18)3-5-14/h2-9,15H,10-11H2,1H3
- Stored Murcko scaffold
- n1ccc(cc1)CNC2[CH]N([CH]C2)c3ccccc3
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
- 53.51 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 329.781 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.616
- 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 · 848505