Molecule card · MolClass #50341
17516062
17516062: 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
- 17516062Mitochondrial Fusion · compound_name
- MolClass ID
- 50341
- InChIKey
- VYPAJNRQTBPMMC-UHFFFAOYSA-N
- Canonical SMILES
- O=C(COc2ccccc2(c1ccccc1))NCc3cccc(c3)Cl
- Standard InChI
- InChI=1S/C21H18ClNO2/c22-18-10-6-7-16(13-18)14-23-21(24)15-25-20-12-5-4-11-19(20)17-8-2-1-3-9-17/h1-13H,14-15H2,(H,23,24)
- Stored Murcko scaffold
- O(c1ccccc1-c2ccccc2)C[CH]NCc3ccccc3
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.
- 22403081#50208
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- 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
- 38.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 351.827 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.381
- 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 · 17516062