Molecule card · MolClass #33281
3714674
3714674: 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
- 3714674Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33281
- InChIKey
- HLLDDDNIWYZZJY-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)c4ccc(CSc1nc(O)c2c(csc2(n1))c3cccs3)o4
- Standard InChI
- InChI=1S/C17H12N2O4S3/c1-22-16(21)11-5-4-9(23-11)7-26-17-18-14(20)13-10(8-25-15(13)19-17)12-3-2-6-24-12/h2-6,8H,7H2,1H3,(H,18,19,20)
- Stored Murcko scaffold
- n1cc2c(nc1SCc3occc3)scc2-c4sccc4
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 167.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 404.487 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.757
- 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 · 3714674