Molecule card · MolClass #36718
856976
856976: 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
- 856976Mitochondrial Fusion · compound_name
- MolClass ID
- 36718
- InChIKey
- KKZQRBZELQKYJB-UHFFFAOYSA-N
- Canonical SMILES
- CCCc2nn(C)c3OC(N)=C(C#N)C(c1cccnc1)c23
- Standard InChI
- InChI=1S/C16H17N5O/c1-3-5-12-14-13(10-6-4-7-19-9-10)11(8-17)15(18)22-16(14)21(2)20-12/h4,6-7,9,13H,3,5,18H2,1-2H3
- Stored Murcko scaffold
- n1cccc(c1)C2C=COc3[nH]ncc32
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.
- 7973375#35893
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
- 89.75 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 295.34 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.914
- 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 · 856976