Molecule card · MolClass #26636
49680809
49680809: 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
- 49680809Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26636
- InChIKey
- QNSWMOQGEFTAMZ-UHFFFAOYSA-N
- Canonical SMILES
- Nc1ncnc3c1c2CCNCc2s3
- Standard InChI
- InChI=1S/C9H10N4S/c10-8-7-5-1-2-11-3-6(5)14-9(7)13-4-12-8/h4,11H,1-3H2,(H2,10,12,13)
- Stored Murcko scaffold
- n1cnc2sc3c(c2c1)CCNC3
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 92.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 206.269 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.362
- 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 · 49680809