Molecule card · MolClass #34026
17388630
17388630: 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
- 17388630Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34026
- InChIKey
- ZURLOOZWGXIFIQ-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)C2=C(C=C(C)N(c1ccccc1(C))C2=S)SC
- Standard InChI
- InChI=1S/C16H17NOS2/c1-10-7-5-6-8-13(10)17-11(2)9-14(20-4)15(12(3)18)16(17)19/h5-9H,1-4H3
- Stored Murcko scaffold
- c1ccc(cc1)N2[CH]C=CC=C2
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 77.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 303.445 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.603
- 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 · 17388630