Molecule card · MolClass #33737
50086394
50086394: 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
- 50086394Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33737
- InChIKey
- GTPHJTQYVLYQQX-UHFFFAOYSA-N
- Canonical SMILES
- CN(C)c3cccc1c3(c(nn1(C))NS(=O)(=O)c2cn(C)cn2)
- Standard InChI
- InChI=1S/C14H18N6O2S/c1-18(2)10-6-5-7-11-13(10)14(16-20(11)4)17-23(21,22)12-8-19(3)9-15-12/h5-9H,1-4H3,(H,16,17)
- Stored Murcko scaffold
- n1c[nH]cc1SNc2n[nH]c3ccccc23
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 93.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 334.398 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.748
- 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 · 50086394