Molecule card · MolClass #29443
14731895
14731895: 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
- 14731895Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29443
- InChIKey
- WQKPQTXKVMDIJV-UHFFFAOYSA-N
- Canonical SMILES
- COc1cc(C)nc2nc(nn12)SCc3ccccc3
- Standard InChI
- InChI=1S/C14H14N4OS/c1-10-8-12(19-2)18-13(15-10)16-14(17-18)20-9-11-6-4-3-5-7-11/h3-8H,9H2,1-2H3
- Stored Murcko scaffold
- n1cccn2nc(nc12)SCc3ccccc3
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.
- 47204711#32033
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 77.61 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 286.354 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.151
- 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 · 14731895