Molecule card · MolClass #27866
26724206
26724206: 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
- 26724206Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27866
- InChIKey
- ZGSZQNACRIWTMG-GXDHUFHOSA-N
- Canonical SMILES
- NN=C(Cc1cscn1)c2ccc(O)cc2(O)
- Standard InChI
- InChI=1S/C11H11N3O2S/c12-14-10(3-7-5-17-6-13-7)9-2-1-8(15)4-11(9)16/h1-2,4-6,15-16H,3,12H2/b14-10+
- Stored Murcko scaffold
- n1cscc1C[CH]c2ccccc2
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.
- 26659963#33619
- 7976411#44034
- 856645#46308
- CCc1cc(C(=O)Cc2cscn2)c(O)cc1O#152838
- Cc1scc(CC(=O)c2ccc(O)cc2O)n1#152885
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 119.97 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 249.29 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.203
- 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 · 26724206