Molecule card · MolClass #29871
26726690
26726690: 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
- 26726690Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29871
- InChIKey
- QSTGZLCZEQENNA-UHFFFAOYSA-N
- Canonical SMILES
- COCc1cc(O)nc(n1)c2csc(C)n2
- Standard InChI
- InChI=1S/C10H11N3O2S/c1-6-11-8(5-16-6)10-12-7(4-15-2)3-9(14)13-10/h3,5H,4H2,1-2H3,(H,12,13,14)
- Stored Murcko scaffold
- n1cscc1-c2ncccn2
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
- 5
- 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
- 96.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 237.28 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.632
- 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 · 26726690