Molecule card · MolClass #50919
17414648
17414648: 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
- 17414648Mitochondrial Fusion · compound_name
- MolClass ID
- 50919
- InChIKey
- URSCGRASVSZIBN-NTCAYCPXSA-N
- Canonical SMILES
- Oc1ccc(cc1)C=Cc3nc(c2ccccc2(O))n(n3)c4ccccc4
- Standard InChI
- InChI=1S/C22H17N3O2/c26-18-13-10-16(11-14-18)12-15-21-23-22(19-8-4-5-9-20(19)27)25(24-21)17-6-2-1-3-7-17/h1-15,26-27H/b15-12+
- Stored Murcko scaffold
- n1c(nn(-c2ccccc2)c1-c3ccccc3)C=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.
- 17505407#50673
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.17 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 355.39 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.983
- 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 · 17414648