Molecule card · MolClass #49707
24785452
24785452: 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
- 24785452Mitochondrial Fusion · compound_name
- MolClass ID
- 49707
- InChIKey
- QEKJWVLLYXEGCP-WQLSENKSSA-N
- Canonical SMILES
- CC3=NOC(=O)C3(=Cc1ccc(o1)c2ccccc2Br)
- Standard InChI
- InChI=1S/C15H10BrNO3/c1-9-12(15(18)20-17-9)8-10-6-7-14(19-10)11-4-2-3-5-13(11)16/h2-8H,1H3/b12-8-
- Stored Murcko scaffold
- N=1O[CH]C(C1)=Cc2oc(cc2)-c3ccccc3
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 51.8 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 332.149 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.943
- 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 · 24785452