Molecule card · MolClass #31763
4242742
4242742: 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
- 4242742Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31763
- InChIKey
- AWBNYMUKEMJAJI-UHFFFAOYSA-N
- Canonical SMILES
- COCCN1C(C)=C(C(=O)O)SC1=S
- Standard InChI
- InChI=1S/C8H11NO3S2/c1-5-6(7(10)11)14-8(13)9(5)3-4-12-2/h3-4H2,1-2H3,(H,10,11)
- Stored Murcko scaffold
- n1cscc1
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 107.16 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 233.31 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.679
- 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 · 4242742