Molecule card · MolClass #48491
17507575
17507575: 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
- 17507575Mitochondrial Fusion · compound_name
- MolClass ID
- 48491
- InChIKey
- AFYZRFLOHJWLLM-GDNBJRDFSA-N
- Canonical SMILES
- COc2ccccc2(C(=O)NC(=Cc1ccc(cc1)Br)C(=O)NCC(=O)O)
- Standard InChI
- InChI=1S/C19H17BrN2O5/c1-27-16-5-3-2-4-14(16)18(25)22-15(19(26)21-11-17(23)24)10-12-6-8-13(20)9-7-12/h2-10H,11H2,1H3,(H,21,26)(H,22,25)(H,23,24)/b15-10-
- Stored Murcko scaffold
- c1ccc(cc1)C=CN[CH]c2ccccc2
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 104.73 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 433.253 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.924
- 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 · 17507575