Molecule card · MolClass #47295
858821
858821: 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
- 858821Mitochondrial Fusion · compound_name
- MolClass ID
- 47295
- InChIKey
- JPCKTZROQCNHJX-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)C=3C=C(C(=O)N(Cc1ccc2OCOc2(c1))C=3)Br
- Standard InChI
- InChI=1S/C15H12BrNO5/c1-20-15(19)10-5-11(16)14(18)17(7-10)6-9-2-3-12-13(4-9)22-8-21-12/h2-5,7H,6,8H2,1H3
- Stored Murcko scaffold
- O1c2ccc(cc2OC1)CN3C=CC=C[CH]3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 65.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 366.164 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.835
- 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 · 858821