Molecule card · MolClass #35235
14745774
14745774: 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
- 14745774Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35235
- InChIKey
- UAOXUKAWQMQGGI-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)C2=CSC(N2(CC(=O)OCC(=O)NC(C)C(C)C))=S
- Standard InChI
- InChI=1S/C19H24N2O3S2/c1-12(2)14(4)20-17(22)10-24-18(23)9-21-16(11-26-19(21)25)15-7-5-13(3)6-8-15/h5-8,11-12,14H,9-10H2,1-4H3,(H,20,22)
- Stored Murcko scaffold
- n1cscc1-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
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 116.03 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 392.538 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.196
- 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 · 14745774