Molecule card · MolClass #28733
50086730
50086730: 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
- 50086730Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28733
- InChIKey
- RDGVTQMMTZQJNJ-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(c(cc1Cl)Cl)S(=O)(=O)N2NC(=O)C(CCO)=C2(C)
- Standard InChI
- InChI=1S/C13H14Cl2N2O4S/c1-7-5-12(11(15)6-10(7)14)22(20,21)17-8(2)9(3-4-18)13(19)16-17/h5-6,18H,3-4H2,1-2H3,(H,16,19)
- Stored Murcko scaffold
- S(c1ccccc1)N2C=C[CH]N2
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.
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 95.09 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 365.234 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.68
- 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 · 50086730