Molecule card · MolClass #40583
856682
856682: 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
- 856682Mitochondrial Fusion · compound_name
- MolClass ID
- 40583
- InChIKey
- WUXNALSDLARTPU-UHFFFAOYSA-N
- Canonical SMILES
- CP(Nn1cnnc1)(Oc2ccccc2)=S
- Standard InChI
- InChI=1S/C9H11N4OPS/c1-15(16,12-13-7-10-11-8-13)14-9-5-3-2-4-6-9/h2-8H,1H3,(H,12,16)
- Stored Murcko scaffold
- n1ncn(c1)NPOc2ccccc2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 93.87 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 254.25 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.42
- 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 · 856682