Molecule card · MolClass #51721
14729492
14729492: 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
- 14729492Mitochondrial Fusion · compound_name
- MolClass ID
- 51721
- InChIKey
- UNPQSXMZLBAXOL-QPJJXVBHSA-N
- Canonical SMILES
- O=C(c1cc(c(Br)s1)Br)N3CCN(CC=Cc2ccccc2)CC3
- Standard InChI
- InChI=1S/C18H18Br2N2OS/c19-15-13-16(24-17(15)20)18(23)22-11-9-21(10-12-22)8-4-7-14-5-2-1-3-6-14/h1-7,13H,8-12H2/b7-4+
- Stored Murcko scaffold
- s1cccc1[CH]N2CCN(CC=Cc3ccccc3)CC2
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
- 51.79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 470.222 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.762
- 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 · 14729492