Molecule card · MolClass #30513
22412084
22412084: 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
- 22412084Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30513
- InChIKey
- CQNHHXUEBNQNGZ-UHFFFAOYSA-N
- Canonical SMILES
- CCc2cc1c(O)nc(nc1s2)c3ccncc3
- Standard InChI
- InChI=1S/C13H11N3OS/c1-2-9-7-10-12(17)15-11(16-13(10)18-9)8-3-5-14-6-4-8/h3-7H,2H2,1H3,(H,15,16,17)
- Stored Murcko scaffold
- n1ccc(cc1)-c2ncc3ccsc3n2
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
- 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
- 87.14 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 257.313 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.796
- 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 · 22412084