Molecule card · MolClass #30859
26665771
26665771: 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
- 26665771Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30859
- InChIKey
- DGOWGOSGVLZCLE-UHFFFAOYSA-N
- Canonical SMILES
- CC1(C)(Cc2nc(nc(c2(CO1))SCC(O)CO)c3ccccc3)
- Standard InChI
- InChI=1S/C18H22N2O3S/c1-18(2)8-15-14(10-23-18)17(24-11-13(22)9-21)20-16(19-15)12-6-4-3-5-7-12/h3-7,13,21-22H,8-11H2,1-2H3
- Stored Murcko scaffold
- n1cc2c(nc1-c3ccccc3)CCOC2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 100.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 346.446 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.663
- 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 · 26665771