Molecule card · MolClass #50965
17413302
17413302: 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
- 17413302Mitochondrial Fusion · compound_name
- MolClass ID
- 50965
- InChIKey
- FFTMSDLPYLNMKX-VMPITWQZSA-N
- Canonical SMILES
- COc3ccc(C=CC(=O)c2cc(ccc2(OC(=O)c1ccco1))Br)cc3(OC)
- Standard InChI
- InChI=1S/C22H17BrO6/c1-26-19-9-6-14(12-21(19)27-2)5-8-17(24)16-13-15(23)7-10-18(16)29-22(25)20-4-3-11-28-20/h3-13H,1-2H3/b8-5+
- Stored Murcko scaffold
- o1cccc1[CH]Oc2ccccc2[CH]C=Cc3ccccc3
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.97 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 457.271 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.41
- 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 · 17413302