Molecule card · MolClass #31885
17411281
17411281: 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
- 17411281Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31885
- InChIKey
- LWRLQGBUKSBXGB-UHFFFAOYSA-N
- Canonical SMILES
- Cc3cc1c(ncn1(C))c(NS(=O)(=O)c2c(cc(cc2Cl)Cl)Cl)c3(C)
- Standard InChI
- InChI=1S/C16H14Cl3N3O2S/c1-8-4-13-15(20-7-22(13)3)14(9(8)2)21-25(23,24)16-11(18)5-10(17)6-12(16)19/h4-7,21H,1-3H3
- Stored Murcko scaffold
- n1c[nH]c2cccc(NSc3ccccc3)c12
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.
- 1642363#15742
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 418.727 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.843
- 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 · 17411281