Molecule card · MolClass #29886
49673388
49673388: 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
- 49673388Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29886
- InChIKey
- PEJAZZXFIYYNIB-UHFFFAOYSA-N
- Canonical SMILES
- CC(Cc1nnc(n1(N))S)c2ccccc2
- Standard InChI
- InChI=1S/C11H14N4S/c1-8(9-5-3-2-4-6-9)7-10-13-14-11(16)15(10)12/h2-6,8H,7,12H2,1H3,(H,14,16)
- Stored Murcko scaffold
- n1nc([nH]c1)CCc2ccccc2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 95.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 234.322 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.238
- 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 · 49673388