Molecule card · MolClass #34180
49721726
49721726: 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
- 49721726Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34180
- InChIKey
- SQXIQCFLJJKBCQ-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1N(C)C)NS(=O)(=O)c2ccc(o2)c3ccc(O)nn3
- Standard InChI
- InChI=1S/C17H18N4O4S/c1-11-4-5-12(10-14(11)21(2)3)20-26(23,24)17-9-7-15(25-17)13-6-8-16(22)19-18-13/h4-10,20H,1-3H3,(H,19,22)
- Stored Murcko scaffold
- n1nc(ccc1)-c2oc(SNc3ccccc3)cc2
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 116.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 374.416 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.129
- 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 · 49721726