Molecule card · MolClass #27716
24820154
24820154: 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
- 24820154Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27716
- InChIKey
- UNCUYPNUFXULNQ-UHFFFAOYSA-N
- Canonical SMILES
- CCNC(=O)C2=C(O)c1c(ccs1)N(C)S2(=O)(=O)
- Standard InChI
- InChI=1S/C10H12N2O4S2/c1-3-11-10(14)9-7(13)8-6(4-5-17-8)12(2)18(9,15)16/h4-5,13H,3H2,1-2H3,(H,11,14)
- Stored Murcko scaffold
- S1C=Cc2sccc2N1
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 123.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 288.346 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.279
- 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 · 24820154