Molecule card · MolClass #42444
22400485
22400485: 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
- 22400485Mitochondrial Fusion · compound_name
- MolClass ID
- 42444
- InChIKey
- MUHQKDHCLHCDHZ-UHFFFAOYSA-N
- Canonical SMILES
- CCn1cc(c(C)n1)c2cc(C(=O)O)c3ccccc3(n2)
- Standard InChI
- InChI=1S/C16H15N3O2/c1-3-19-9-13(10(2)18-19)15-8-12(16(20)21)11-6-4-5-7-14(11)17-15/h4-9H,3H2,1-2H3,(H,20,21)
- Stored Murcko scaffold
- n1cc(c[nH]1)-c2nc3ccccc3cc2
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.
- 24781405#43800
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- 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
- 68.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 281.31 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.866
- 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 · 22400485