Molecule card · MolClass #50674
17504946
17504946: 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
- 17504946Mitochondrial Fusion · compound_name
- MolClass ID
- 50674
- InChIKey
- WSBJYAAZCOMDLJ-VAWYXSNFSA-N
- Canonical SMILES
- c1ccc(c(c1)Cn4c(C=Cc2ccco2)nc3ccccc34)Cl
- Standard InChI
- InChI=1S/C20H15ClN2O/c21-17-8-2-1-6-15(17)14-23-19-10-4-3-9-18(19)22-20(23)12-11-16-7-5-13-24-16/h1-13H,14H2/b12-11+
- Stored Murcko scaffold
- n1c2ccccc2n(c1C=Cc3occc3)Cc4ccccc4
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.
- 17505829#50647
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- 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
- 30.96 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 334.8 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.878
- 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 · 17504946