Molecule card · MolClass #48125
22404092
22404092: 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
- 22404092Mitochondrial Fusion · compound_name
- MolClass ID
- 48125
- InChIKey
- GLSOCKHFXKKQFZ-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C3=NN(c1ccccc1)C4=NN=C(Cc2ccc(C)cc2)C(=O)N34
- Standard InChI
- InChI=1S/C21H19N5O3/c1-3-29-20(28)18-24-26(16-7-5-4-6-8-16)21-23-22-17(19(27)25(18)21)13-15-11-9-14(2)10-12-15/h4-12H,3,13H2,1-2H3
- Stored Murcko scaffold
- N=1N=C2N(C=NN2c3ccccc3)[CH]C1Cc4ccccc4
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 86.93 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 389.408 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.705
- 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 · 22404092