Molecule card · MolClass #37220
848348
848348: 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
- 848348Mitochondrial Fusion · compound_name
- MolClass ID
- 37220
- InChIKey
- KYHGGLUWYDUESO-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc2c(c1)cc3C(N)=NCCn23
- Standard InChI
- InChI=1S/C12H13N3O/c1-16-9-2-3-10-8(6-9)7-11-12(13)14-4-5-15(10)11/h2-3,6-7H,4-5H2,1H3,(H2,13,14)
- Stored Murcko scaffold
- N1=Cc2cc3ccccc3n2CC1
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 52.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 215.252 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.63
- 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 · 848348