Molecule card · MolClass #45979
7966913
7966913: 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
- 7966913Mitochondrial Fusion · compound_name
- MolClass ID
- 45979
- InChIKey
- GCFSBSTUVNHVDX-UHFFFAOYSA-N
- Canonical SMILES
- CCCc1cc(no1)C(=O)Nc2cc(ccc2(O))Br
- Standard InChI
- InChI=1S/C13H13BrN2O3/c1-2-3-9-7-11(16-19-9)13(18)15-10-6-8(14)4-5-12(10)17/h4-7,17H,2-3H2,1H3,(H,15,18)
- Stored Murcko scaffold
- n1occc1[CH]Nc2ccccc2
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.
- C226-2904#24968
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.36 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 325.158 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.512
- 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 · 7966913