Molecule card · MolClass #43412
851026
851026: 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
- 851026Mitochondrial Fusion · compound_name
- MolClass ID
- 43412
- InChIKey
- BBZOITZJWQXJBH-UHFFFAOYSA-N
- Canonical SMILES
- COCCn1c(nnc1SCC#N)c2ccccc2(O)
- Standard InChI
- InChI=1S/C13H14N4O2S/c1-19-8-7-17-12(10-4-2-3-5-11(10)18)15-16-13(17)20-9-6-14/h2-5,18H,7-9H2,1H3
- Stored Murcko scaffold
- n1nc([nH]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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 109.26 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 290.342 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.69
- 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 · 851026