Molecule card · MolClass #42879
22405687
22405687: 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
- 22405687Mitochondrial Fusion · compound_name
- MolClass ID
- 42879
- InChIKey
- VNNULWYMILRVOZ-UHFFFAOYSA-N
- Canonical SMILES
- Cc1nn(c(N)c1C3(O)(C(=O)N(C)c2ccccc23))c4ccccc4
- Standard InChI
- InChI=1S/C19H18N4O2/c1-12-16(17(20)23(21-12)13-8-4-3-5-9-13)19(25)14-10-6-7-11-15(14)22(2)18(19)24/h3-11,25H,20H2,1-2H3
- Stored Murcko scaffold
- [N]1[CH]C(c2cnn(c2)-c3ccccc3)c4ccccc14
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.
- 17516273#32457
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.38 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 334.373 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.282
- 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 · 22405687