Molecule card · MolClass #27421
26669817
26669817: 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
- 26669817Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27421
- InChIKey
- QGELZLUQWUEDLM-GXFFZTMASA-N
- Canonical SMILES
- OCCCCOC1CC(C=C(O1)C(=O)O)c2cccs2
- Standard InChI
- InChI=1S/C14H18O5S/c15-5-1-2-6-18-13-9-10(12-4-3-7-20-12)8-11(19-13)14(16)17/h3-4,7-8,10,13,15H,1-2,5-6,9H2,(H,16,17)/t10-,13+/m0/s1
- Stored Murcko scaffold
- O1C=CC(c2sccc2)CC1
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 104.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 298.356 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.286
- 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 · 26669817