Molecule card · MolClass #50569
17509055
17509055: 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
- 17509055Mitochondrial Fusion · compound_name
- MolClass ID
- 50569
- InChIKey
- AIFGMUQKEOBNOJ-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)C=2C(=O)c3ccccc3(C(=O)C=2(c1ccc(cc1)Br))
- Standard InChI
- InChI=1S/C18H11BrO3/c1-10(20)15-16(11-6-8-12(19)9-7-11)18(22)14-5-3-2-4-13(14)17(15)21/h2-9H,1H3
- Stored Murcko scaffold
- c1ccc(cc1)-c2ccc3ccccc3c2
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.
- 1923184#13712
- 17432643#50838
- Oc1c(=O)c2ccccc2c(=O)c1c1ccc(Cl)cc1Cl#152453
- Oc1c(=O)c2ccccc2c(=O)c1c1ccc(Cl)cc1#152513
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- 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
- 51.21 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 355.182 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.891
- 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 · 17509055