Molecule card · MolClass #50587
17508030
17508030: 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
- 17508030Mitochondrial Fusion · compound_name
- MolClass ID
- 50587
- InChIKey
- DXYHCBLNHSIWFI-UHFFFAOYSA-N
- Canonical SMILES
- OC(COc1ccccc1)Cn3c4ccccc4(c2ccccc23)
- Standard InChI
- InChI=1S/C21H19NO2/c23-16(15-24-17-8-2-1-3-9-17)14-22-20-12-6-4-10-18(20)19-11-5-7-13-21(19)22/h1-13,16,23H,14-15H2
- Stored Murcko scaffold
- O(c1ccccc1)CCCn2c3ccccc3c4ccccc42
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
- 1
- 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
- 34.39 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 317.382 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.89
- 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 · 17508030