Molecule card · MolClass #32039
26663632
26663632: 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
- 26663632Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32039
- InChIKey
- OXFDAZDBXAHWBY-UHFFFAOYSA-N
- Canonical SMILES
- C=CCN=C(C(=C(O)c1ccc(cc1)Cl)[n+]2ccccc2)[S-]
- Standard InChI
- InChI=1S/C17H15ClN2OS/c1-2-10-19-17(22)15(20-11-4-3-5-12-20)16(21)13-6-8-14(18)9-7-13/h2-9,11-12H,1,10H2,(H-,19,21,22)
- Stored Murcko scaffold
- c1ccc(cc1)C=C[n+]2ccccc2
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 36.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 330.833 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.795
- 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 · 26663632