Molecule card · MolClass #33751
3712929
3712929: 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
- 3712929Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33751
- InChIKey
- YDIXHNBNSMUNLY-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)c4ccc(CSc3nnc2n3(c1ccccc1s2))o4
- Standard InChI
- InChI=1S/C15H11N3O3S2/c1-20-13(19)11-7-6-9(21-11)8-22-14-16-17-15-18(14)10-4-2-3-5-12(10)23-15/h2-7H,8H2,1H3
- Stored Murcko scaffold
- n1nc(SCc2occc2)n3c1sc4ccccc43
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 123.17 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 345.399 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.945
- 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 · 3712929