Molecule card · MolClass #27495
26729181
26729181: 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
- 26729181Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27495
- InChIKey
- KHYWKBJYFQFLPT-UHFFFAOYSA-N
- Canonical SMILES
- CNC(=O)ONC(=N)Cc1csc2ccc(cc12)Cl
- Standard InChI
- InChI=1S/C12H12ClN3O2S/c1-15-12(17)18-16-11(14)4-7-6-19-10-3-2-8(13)5-9(7)10/h2-3,5-6H,4H2,1H3,(H2,14,16)(H,15,17)
- Stored Murcko scaffold
- s1ccc2ccccc12
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 102.45 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 297.762 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.032
- 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 · 26729181