Molecule card · MolClass #41179
857239
857239: 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
- 857239Mitochondrial Fusion · compound_name
- MolClass ID
- 41179
- InChIKey
- JCKYKEOZMASMEF-UHFFFAOYSA-N
- Canonical SMILES
- Oc3c4nc1ccccc1c4(ncn3(C2CCCCC2))
- Standard InChI
- InChI=1S/C16H17N3O/c20-16-15-14(12-8-4-5-9-13(12)18-15)17-10-19(16)11-6-2-1-3-7-11/h4-5,8-11,20H,1-3,6-7H2
- Stored Murcko scaffold
- n1cn(cc-2nc3ccccc3c12)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.
- 857908#42594
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 50.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 267.326 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.778
- 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 · 857239