Molecule card · MolClass #48134
14737089
14737089: 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
- 14737089Mitochondrial Fusion · compound_name
- MolClass ID
- 48134
- InChIKey
- XSJGWBMCQAQJBO-UHFFFAOYSA-N
- Canonical SMILES
- CC15(CC(c2ccccc2(O1))N(C(=O)c3ccc(o3)Br)C(=O)N5(c4ccccc4))
- Standard InChI
- InChI=1S/C22H17BrN2O4/c1-22-13-16(15-9-5-6-10-17(15)29-22)24(20(26)18-11-12-19(23)28-18)21(27)25(22)14-7-3-2-4-8-14/h2-12,16H,13H2,1H3
- Stored Murcko scaffold
- o1cccc1[CH]N2[CH]N(c3ccccc3)C4Oc5ccccc5C2C4
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.
- 14733195#33986
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 62.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 453.286 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.552
- 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 · 14737089