Molecule card · MolClass #41084
859852
859852: 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
- 859852Mitochondrial Fusion · compound_name
- MolClass ID
- 41084
- InChIKey
- ANUCTJVANGVDSY-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)C=2C=C(C(=O)N(CCC1=CCCCC1)C=2)Br
- Standard InChI
- InChI=1S/C15H18BrNO3/c1-20-15(19)12-9-13(16)14(18)17(10-12)8-7-11-5-3-2-4-6-11/h5,9-10H,2-4,6-8H2,1H3
- Stored Murcko scaffold
- C=1C=CN([CH]C1)CCC2=CCCCC2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 46.61 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 340.212 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.794
- 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 · 859852