Molecule card · MolClass #36221
24821119
24821119: 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
- 24821119Mitochondrial Fusion · compound_name
- MolClass ID
- 36221
- InChIKey
- XQHXUFTWMPGRPV-UHFFFAOYSA-N
- Canonical SMILES
- N#CC2=C(N)Oc1ncnc(O)c1C2c3cccs3
- Standard InChI
- InChI=1S/C12H8N4O2S/c13-4-6-8(7-2-1-3-19-7)9-11(17)15-5-16-12(9)18-10(6)14/h1-3,5,8H,14H2,(H,15,16,17)
- Stored Murcko scaffold
- n1cnc2OC=CC(c3sccc3)c2c1
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 133.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 272.284 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.719
- 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 · 24821119