Molecule card · MolClass #46835
842975
842975: 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
- 842975Mitochondrial Fusion · compound_name
- MolClass ID
- 46835
- InChIKey
- JSXRQETUPRRBJE-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(C)n1c2ccncc2
- Standard InChI
- InChI=1S/C11H12N2/c1-9-3-4-10(2)13(9)11-5-7-12-8-6-11/h3-8H,1-2H3
- Stored Murcko scaffold
- n1ccc(cc1)-n2cccc2
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 17.82 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 172.227 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.909
- 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 · 842975