Molecule card · MolClass #46676
24804262
24804262: 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
- 24804262Mitochondrial Fusion · compound_name
- MolClass ID
- 46676
- InChIKey
- CRZXMQKJAYTOIZ-WOJGMQOQSA-N
- Canonical SMILES
- O=C4NC(=O)N(Cc1ccccc1)C(=O)C4(=Cc2cnn(c2)c3ccccc3)
- Standard InChI
- InChI=1S/C21H16N4O3/c26-19-18(11-16-12-22-25(14-16)17-9-5-2-6-10-17)20(27)24(21(28)23-19)13-15-7-3-1-4-8-15/h1-12,14H,13H2,(H,23,26,28)/b18-11+
- Stored Murcko scaffold
- n1cc(C=C2[CH]N[CH]N([CH]2)Cc3ccccc3)cn1-c4ccccc4
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 372.378 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.603
- 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 · 24804262