Molecule card · MolClass #29933
22415080
22415080: 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
- 22415080Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29933
- InChIKey
- PKKRGGGJPCYCGB-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)S(=O)(=O)n2nc(C)c(C#N)c2(N)
- Standard InChI
- InChI=1S/C12H12N4O2S/c1-8-3-5-10(6-4-8)19(17,18)16-12(14)11(7-13)9(2)15-16/h3-6H,14H2,1-2H3
- Stored Murcko scaffold
- n1cccn1Sc2ccccc2
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 110.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 276.316 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.436
- 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 · 22415080