Molecule card · MolClass #28143
26726325
26726325: 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
- 26726325Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28143
- InChIKey
- MIYFSEUAWRUWBR-UHFFFAOYSA-N
- Canonical SMILES
- Cc2nc(O)c3oc1ccc(cc1c3(n2))Cl
- Standard InChI
- InChI=1S/C11H7ClN2O2/c1-5-13-9-7-4-6(12)2-3-8(7)16-10(9)11(15)14-5/h2-4H,1H3,(H,13,14,15)
- Stored Murcko scaffold
- n1cnc2c(oc3ccccc32)c1
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 234.639 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.476
- 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 · 26726325