Molecule card · MolClass #40631
857878
857878: 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
- 857878Mitochondrial Fusion · compound_name
- MolClass ID
- 40631
- InChIKey
- CXJWGAMGDYAHPZ-UHFFFAOYSA-N
- Canonical SMILES
- CC1CCc5c(C1)sc4c5(C(=O)N(c2ccccc2)c3nnc(C)n34)
- Standard InChI
- InChI=1S/C19H18N4OS/c1-11-8-9-14-15(10-11)25-18-16(14)17(24)23(13-6-4-3-5-7-13)19-21-20-12(2)22(18)19/h3-7,11H,8-10H2,1-2H3
- Stored Murcko scaffold
- n1nc2n(c1)-c3sc4c(c3[CH]N2c5ccccc5)CCCC4
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.26 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 350.439 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.692
- 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 · 857878