Molecule card · MolClass #40761
849088
849088: 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
- 849088Mitochondrial Fusion · compound_name
- MolClass ID
- 40761
- InChIKey
- ZYVUSZGIGBOSDJ-UHFFFAOYSA-N
- Canonical SMILES
- COc1cccc(c1)n2c(C)nnc2SCC#N
- Standard InChI
- InChI=1S/C12H12N4OS/c1-9-14-15-12(18-7-6-13)16(9)10-4-3-5-11(8-10)17-2/h3-5,8H,7H2,1-2H3
- Stored Murcko scaffold
- n1ncn(c1)-c2ccccc2
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.
View all molecules with this 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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 89.03 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 260.316 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.05
- 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 · 849088