Molecule card · MolClass #31540
22414538
22414538: 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
- 22414538Antifungal Pump Inhibitors · compound_name22414538Mitochondrial Fusion · compound_name
- MolClass ID
- 31540
- InChIKey
- OMNLULDBOACTLO-UHFFFAOYSA-N
- Canonical SMILES
- COC2=NC(=CN(c1ccc(cc1)Cl)C2(=O))Cl
- Standard InChI
- InChI=1S/C11H8Cl2N2O2/c1-17-10-11(16)15(6-9(13)14-10)8-4-2-7(12)3-5-8/h2-6H,1H3
- Stored Murcko scaffold
- N1=C[CH]N(C=C1)c2ccccc2
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.
- 22414274#37928
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 41.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 271.1 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.546
- 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 · 22414538
Mitochondrial Fusion
Dataset #19 · 22414538