Molecule card · MolClass #39813
22401744
22401744: 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
- 22401744Mitochondrial Fusion · compound_name
- MolClass ID
- 39813
- InChIKey
- GKQXKVDOJPDFAD-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)C4C(C#N)=C(N)Nc3nc2ccccc2n34
- Standard InChI
- InChI=1S/C18H15N5O/c1-24-12-8-6-11(7-9-12)16-13(10-19)17(20)22-18-21-14-4-2-3-5-15(14)23(16)18/h2-9,16H,20H2,1H3,(H,21,22)
- Stored Murcko scaffold
- n1c2ccccc2n3c1NC=CC3c4ccccc4
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.
- 22402858#31251
- 14729012#38776
- 4250074#39673
- OC(=O)C1Nc2nc3ccccc3n2C(C=1)c1ccc(Cl)cc1#151736
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- 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
- 88.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 317.345 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.775
- 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 · 22401744