Molecule card · MolClass #28562
26728930
26728930: 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
- 26728930Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28562
- InChIKey
- XONAKBGATPKFCJ-UHFFFAOYSA-N
- Canonical SMILES
- COc1cc(C)nc(n1)c2csc(C)n2
- Standard InChI
- InChI=1S/C10H11N3OS/c1-6-4-9(14-3)13-10(11-6)8-5-15-7(2)12-8/h4-5H,1-3H3
- 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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 76.14 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 221.28 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.471
- 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 · 26728930