Molecule card · MolClass #39482
853437
853437: 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
- 853437Mitochondrial Fusion · compound_name
- MolClass ID
- 39482
- InChIKey
- QCHBOQHRGXSTIX-UHFFFAOYSA-N
- Canonical SMILES
- CCCN2C(O)=C(C#N)C(C)=C(CN1CCCC(C)C1)C2(=O)
- Standard InChI
- InChI=1S/C17H25N3O2/c1-4-7-20-16(21)14(9-18)13(3)15(17(20)22)11-19-8-5-6-12(2)10-19/h12,21H,4-8,10-11H2,1-3H3
- Stored Murcko scaffold
- n1cccc(c1)CN2CCCCC2
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
- 5
- 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
- 67.57 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 303.4 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.796
- 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 · 853437