Molecule card · MolClass #33454
14741074
14741074: 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
- 14741074Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33454
- InChIKey
- PGWRARNCEONNLD-UHFFFAOYSA-N
- Canonical SMILES
- CSc1nc2nc(cc(O)n2(n1))c3ccccc3
- Standard InChI
- InChI=1S/C12H10N4OS/c1-18-12-14-11-13-9(7-10(17)16(11)15-12)8-5-3-2-4-6-8/h2-7,17H,1H3
- Stored Murcko scaffold
- n1cnn2ccc(nc12)-c3ccccc3
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- 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
- 88.61 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 258.301 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.099
- 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 · 14741074