Molecule card · MolClass #50647
17505829
17505829: 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
- 17505829Mitochondrial Fusion · compound_name
- MolClass ID
- 50647
- InChIKey
- BTOQWDRFJMDMEZ-VAWYXSNFSA-N
- Canonical SMILES
- c1ccc4c(c1)nc(C=Cc2ccco2)n4(Cc3ccc(cc3)Cl)
- Standard InChI
- InChI=1S/C20H15ClN2O/c21-16-9-7-15(8-10-16)14-23-19-6-2-1-5-18(19)22-20(23)12-11-17-4-3-13-24-17/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.
- 17504946#50674
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 · 17505829