Molecule card · MolClass #48138
17513601
17513601: 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
- 17513601Mitochondrial Fusion · compound_name
- MolClass ID
- 48138
- InChIKey
- LLSXYFJOCGQBQY-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cccc(c1)OC2=COc3cc(ccc3(C2(=O)))OC(=O)c4cncc(c4)Br
- Standard InChI
- InChI=1S/C22H14BrNO5/c1-13-3-2-4-16(7-13)28-20-12-27-19-9-17(5-6-18(19)21(20)25)29-22(26)14-8-15(23)11-24-10-14/h2-12H,1H3
- Stored Murcko scaffold
- n1cccc(c1)[CH]Oc2ccc3[CH]C(Oc4ccccc4)=COc3c2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.72 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 452.255 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.97
- 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 · 17513601