Molecule card · MolClass #50495
17511385
17511385: 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
- 17511385Mitochondrial Fusion · compound_name
- MolClass ID
- 50495
- InChIKey
- RMGDBFVOOVAVQD-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)C3CC(=NN3(C(=O)c2cccnc2))c4ccc(cc4)Br
- Standard InChI
- InChI=1S/C22H18BrN3O2/c1-28-19-10-6-16(7-11-19)21-13-20(15-4-8-18(23)9-5-15)25-26(21)22(27)17-3-2-12-24-14-17/h2-12,14,21H,13H2,1H3
- Stored Murcko scaffold
- n1cccc(c1)[CH]N2N=C(c3ccccc3)CC2c4ccccc4
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 54.79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 436.302 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.963
- 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 · 17511385