Molecule card · MolClass #51507
14739647
14739647: 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
- 14739647Mitochondrial Fusion · compound_name
- MolClass ID
- 51507
- InChIKey
- VRCQYPMRFPIZEW-LGJNPRDNSA-N
- Canonical SMILES
- Cc2c(C#N)c(N=CN(C)C)c(C(=O)c1ccc(cc1)Br)n2c3ccc(cc3)Cl
- Standard InChI
- InChI=1S/C22H18BrClN4O/c1-14-19(12-25)20(26-13-27(2)3)21(22(29)15-4-6-16(23)7-5-15)28(14)18-10-8-17(24)9-11-18/h4-11,13H,1-3H3/b26-13+
- Stored Murcko scaffold
- c1ccc(cc1)[CH]c2cccn2-c3ccccc3
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
- 61.39 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 469.762 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.813
- 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 · 14739647