Molecule card · MolClass #26738
22403046
22403046: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 22403046Antifungal Pump Inhibitors · compound_name22403046Mitochondrial Fusion · compound_name
- MolClass ID
- 26738
- InChIKey
- LWVGPJZEDBOXHD-YAXRCOADSA-N
- Canonical SMILES
- COc2cccc(C=NNc1ncnc(c1(N))Cl)c2(O)
- Standard InChI
- InChI=1S/C12H12ClN5O2/c1-20-8-4-2-3-7(10(8)19)5-17-18-12-9(14)11(13)15-6-16-12/h2-6,19H,14H2,1H3,(H,15,16,18)/b17-5+
- Stored Murcko scaffold
- n1cnc(cc1)NN=Cc2ccccc2
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 105.65 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 293.709 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.911
- 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.
Antifungal Pump Inhibitors
Dataset #18 · 22403046
Mitochondrial Fusion
Dataset #19 · 22403046