Molecule card · MolClass #37443
856805
856805: 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
- 856805Mitochondrial Fusion · compound_name
- MolClass ID
- 37443
- InChIKey
- AANBKZHRRDCEMS-UHFFFAOYSA-N
- Canonical SMILES
- CC1(C)(Cc2nc(c(C#N)cc2(CO1))S)
- Standard InChI
- InChI=1S/C11H12N2OS/c1-11(2)4-9-8(6-14-11)3-7(5-12)10(15)13-9/h3H,4,6H2,1-2H3,(H,13,15)
- Stored Murcko scaffold
- n1cccc2c1CCOC2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 220.292 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.48
- 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 · 856805