Molecule card · MolClass #43306
4254673
4254673: 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
- 4254673Mitochondrial Fusion · compound_name
- MolClass ID
- 43306
- InChIKey
- WERKMSZMRLJDDF-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)C3=C(C)Nc1ncnn1C3(c2ccc(cc2)Cl)
- Standard InChI
- InChI=1S/C14H13ClN4O/c1-8-12(9(2)20)13(10-3-5-11(15)6-4-10)19-14(18-8)16-7-17-19/h3-7,13H,1-2H3,(H,16,17,18)
- Stored Murcko scaffold
- n1cnn2c1NC=CC2c3ccccc3
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59.81 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 288.733 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.061
- 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 · 4254673