Molecule card · MolClass #41408
857157
857157: 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
- 857157Mitochondrial Fusion · compound_name
- MolClass ID
- 41408
- InChIKey
- IWPLUNMKXIYMTJ-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc2nc3c(O)n(cnc3(c2(c1)))Cc4ccco4
- Standard InChI
- InChI=1S/C16H13N3O3/c1-21-10-4-5-13-12(7-10)14-15(18-13)16(20)19(9-17-14)8-11-3-2-6-22-11/h2-7,9,20H,8H2,1H3
- Stored Murcko scaffold
- n1cn(cc-2nc3ccccc3c12)Cc4occc4
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 73.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 295.293 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.235
- 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 · 857157