Molecule card · MolClass #40119
846691
846691: 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
- 846691Mitochondrial Fusion · compound_name
- MolClass ID
- 40119
- InChIKey
- IAJIUQPRKJRSLJ-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(o1)C(O)c2cccnc2
- Standard InChI
- InChI=1S/C11H11NO2/c1-8-4-5-10(14-8)11(13)9-3-2-6-12-7-9/h2-7,11,13H,1H3
- Stored Murcko scaffold
- n1cccc(c1)Cc2occc2
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 46.26 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 189.211 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.467
- 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 · 846691