Molecule card · MolClass #50663
17505736
17505736: 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
- 17505736Mitochondrial Fusion · compound_name
- MolClass ID
- 50663
- InChIKey
- KRWQYZGBACGEQI-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc1ccc(c(c1)Cl)Cl)c2ccc(cc2)Cn3cc(cn3)Cl
- Standard InChI
- InChI=1S/C17H12Cl3N3O/c18-13-8-21-23(10-13)9-11-1-3-12(4-2-11)17(24)22-14-5-6-15(19)16(20)7-14/h1-8,10H,9H2,(H,22,24)
- Stored Murcko scaffold
- n1cccn1Cc2ccc(cc2)[CH]Nc3ccccc3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 46.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 380.656 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.099
- 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 · 17505736