Molecule card · MolClass #33504
26731467
26731467: 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
- 26731467Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33504
- InChIKey
- PWHZCEQPFJIWDD-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)c2nnn(c1ccc(F)c(c1)Cl)c2(O)
- Standard InChI
- InChI=1S/C10H7ClFN3O3/c1-18-10(17)8-9(16)15(14-13-8)5-2-3-7(12)6(11)4-5/h2-4,16H,1H3
- Stored Murcko scaffold
- n1nn(cc1)-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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 77.24 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 271.633 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.773
- 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 · 26731467