Molecule card · MolClass #38404
842193
842193: 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
- 842193Mitochondrial Fusion · compound_name
- MolClass ID
- 38404
- InChIKey
- ROVVEEAFNMULBJ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(O)CCn2ccnc2(c1ccccc1)
- Standard InChI
- InChI=1S/C12H12N2O2/c15-11(16)6-8-14-9-7-13-12(14)10-4-2-1-3-5-10/h1-5,7,9H,6,8H2,(H,15,16)
- Stored Murcko scaffold
- n1cc[nH]c1-c2ccccc2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.12 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 216.236 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.759
- 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 · 842193