Molecule card · MolClass #34351

49674586

49674586: 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: 49674586Antifungal Pump Inhibitors · compound_name
MolClass ID: 34351
InChIKey: YMAAMKWDOQSQNU-UHFFFAOYSA-N
Canonical SMILES: CC(=O)OCCC(NS(=O)(=O)OCC(Cl)(Cl)Cl)c1ccccc1
Standard InChI: InChI=1S/C13H16Cl3NO5S/c1-10(18)21-8-7-12(11-5-3-2-4-6-11)17-23(19,20)22-9-13(14,15)16/h2-6,12,17H,7-9H2,1H3
Stored Murcko scaffold: c1ccccc1

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 90.08 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 404.695 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.497; 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 · 49674586