Molecule card · MolClass #46768
856042
856042: 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
- 856042Mitochondrial Fusion · compound_name
- MolClass ID
- 46768
- InChIKey
- DLQUTUMIIMXHJV-UHFFFAOYSA-N
- Canonical SMILES
- CC(O)CNc3nc1c(C(=O)N(C)C(=O)N1(C))n3(CCc2ccccc2)
- Standard InChI
- InChI=1S/C18H23N5O3/c1-12(24)11-19-17-20-15-14(16(25)22(3)18(26)21(15)2)23(17)10-9-13-7-5-4-6-8-13/h4-8,12,24H,9-11H2,1-3H3,(H,19,20)
- Stored Murcko scaffold
- n1cnc2ncn(c2c1)CCc3ccccc3
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 90.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 357.408 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.604
- 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 · 856042