Molecule card · MolClass #51631
14734471
14734471: 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
- 14734471Mitochondrial Fusion · compound_name
- MolClass ID
- 51631
- InChIKey
- CTGVFOIXEATLQC-UHFFFAOYSA-N
- Canonical SMILES
- CC=3C(=O)OC(c1ccc(cc1)Br)C(C)(C)C=3(OC(=O)c2ccccc2)
- Standard InChI
- InChI=1S/C21H19BrO4/c1-13-17(25-20(24)15-7-5-4-6-8-15)21(2,3)18(26-19(13)23)14-9-11-16(22)12-10-14/h4-12,18H,1-3H3
- Stored Murcko scaffold
- O([CH]c1ccccc1)C2=C[CH]OC(c3ccccc3)C2
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
- 52.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 415.277 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.246
- 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 · 14734471