Molecule card · MolClass #29169
3717357
3717357: 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
- 3717357Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29169
- InChIKey
- WKQLYJZSJSPQFF-CDBTUVHQSA-N
- Canonical SMILES
- CC(=N)C(C#N)=C(O)CSc2nnc(Cc1ccccc1(F))n2(N)
- Standard InChI
- InChI=1S/C15H15FN6OS/c1-9(18)11(7-17)13(23)8-24-15-21-20-14(22(15)19)6-10-4-2-3-5-12(10)16/h2-5,18,23H,6,8,19H2,1H3/b13-11+,18-9?
- Stored Murcko scaffold
- n1nc([nH]c1)Cc2ccccc2
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
- 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
- 149.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 346.384 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.707
- 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 · 3717357