Molecule card · MolClass #33182

24808540

24808540: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 24808540Antifungal Pump Inhibitors · compound_name
MolClass ID: 33182
InChIKey: IQLLVVRAXNQGAB-UHFFFAOYSA-N
Canonical SMILES: CC(C)C(OC(=O)c1nsc(c1Cl)Cl)C(=O)NC(C)(C)C
Standard InChI: InChI=1S/C13H18Cl2N2O3S/c1-6(2)9(11(18)16-13(3,4)5)20-12(19)8-7(14)10(15)21-17-8/h6,9H,1-5H3,(H,16,18)
Stored Murcko scaffold: n1sccc1

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.

26530-20-1#2590
55965-84-9#4290
52547-00-9#6318
24823053#26335
3712520#26585
57264362#29139
851577#29740
4246755#39947
844718#40840
4250366#46158
4247660#46444
4243724#47783
CC(=O)CSc1snc(SCC(C)=O)c1C#N#154367

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 96.53 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 353.266 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.331; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Antifungal Pump Inhibitors
Dataset #18 · 24808540