Molecule card · MolClass #50444
17513044
17513044: 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
- 17513044Mitochondrial Fusion · compound_name
- MolClass ID
- 50444
- InChIKey
- QRIRSUKRGULSJG-UHFFFAOYSA-N
- Canonical SMILES
- COc1cccc(c1)C(=O)Nc3nc(c2ccccc2)c(o3)c4ccccc4
- Standard InChI
- InChI=1S/C23H18N2O3/c1-27-19-14-8-13-18(15-19)22(26)25-23-24-20(16-9-4-2-5-10-16)21(28-23)17-11-6-3-7-12-17/h2-15H,1H3,(H,24,25,26)
- Stored Murcko scaffold
- n1c(oc(-c2ccccc2)c1-c3ccccc3)N[CH]c4ccccc4
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.
- 17504375#50699
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.36 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 370.401 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.447
- 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 · 17513044