Molecule card · MolClass #48734
22400542
22400542: 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
- 22400542Mitochondrial Fusion · compound_name
- MolClass ID
- 48734
- InChIKey
- MTSKAOKUDRLMGT-UHFFFAOYSA-N
- Canonical SMILES
- N#CC2=C(N)N3c4ccccc4(NC3(=C(C#N)C2(c1ccc(cc1)Br)))
- Standard InChI
- InChI=1S/C19H12BrN5/c20-12-7-5-11(6-8-12)17-13(9-21)18(23)25-16-4-2-1-3-15(16)24-19(25)14(17)10-22/h1-8,17,24H,23H2
- Stored Murcko scaffold
- c1ccc(cc1)C2C=CN3C(=C2)Nc4ccccc43
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 88.87 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 390.236 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.061
- 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 · 22400542