Molecule card · MolClass #34998
17511458
17511458: 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
- 17511458Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34998
- InChIKey
- PBOKDZKWQZCKEA-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)(C)C(=O)CSc2nc1CCCc1c(c2(C#N))c3cccs3
- Standard InChI
- InChI=1S/C19H20N2OS2/c1-19(2,3)16(22)11-24-18-13(10-20)17(15-8-5-9-23-15)12-6-4-7-14(12)21-18/h5,8-9H,4,6-7,11H2,1-3H3
- Stored Murcko scaffold
- n1ccc(-c2sccc2)c3c1CCC3
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 107.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 356.508 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.804
- 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 · 17511458