Molecule card · MolClass #40080
22401598
22401598: 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
- 22401598Mitochondrial Fusion · compound_name
- MolClass ID
- 40080
- InChIKey
- KXBPQDKRWSADML-UHFFFAOYSA-N
- Canonical SMILES
- N#CCCn1cc(C(=O)O)c(n1)c2cc3ccccc3(o2)
- Standard InChI
- InChI=1S/C15H11N3O3/c16-6-3-7-18-9-11(15(19)20)14(17-18)13-8-10-4-1-2-5-12(10)21-13/h1-2,4-5,8-9H,3,7H2,(H,19,20)
- Stored Murcko scaffold
- n1[nH]ccc1-c2oc3ccccc3c2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 92.05 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 281.267 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.695
- 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 · 22401598