Molecule card · MolClass #32197
3717601
3717601: 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
- 3717601Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32197
- InChIKey
- QXOQXGKMDORREL-APJXURGLSA-N
- Canonical SMILES
- CC(C)Nc1nnc(SCC(O)=C(C#N)C(C)=N)s1
- Standard InChI
- InChI=1S/C11H15N5OS2/c1-6(2)14-10-15-16-11(19-10)18-5-9(17)8(4-12)7(3)13/h6,13,17H,5H2,1-3H3,(H,14,15)/b9-8+,13-7?
- Stored Murcko scaffold
- n1ncsc1
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
- 6
- 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
- 159.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 297.402 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.194
- 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 · 3717601