Molecule card · MolClass #52414
858063
858063: 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
- 858063Mitochondrial Fusion · compound_name
- MolClass ID
- 52414
- InChIKey
- SKSMAIWXKKFOMN-UHFFFAOYSA-N
- Canonical SMILES
- C=C(C)C1Cc2c(C)nn(c2(C1))c3nc(C)cc(C)n3
- Standard InChI
- InChI=1S/C16H20N4/c1-9(2)13-7-14-12(5)19-20(15(14)8-13)16-17-10(3)6-11(4)18-16/h6,13H,1,7-8H2,2-5H3
- Stored Murcko scaffold
- n1cccnc1-n2ncc3c2CCC3
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 43.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 268.357 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.403
- 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 · 858063