Molecule card · MolClass #29438

49729439

49729439: 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: 49729439Antifungal Pump Inhibitors · compound_name
MolClass ID: 29438
InChIKey: RJIAMHUSHJSTBL-UHFFFAOYSA-N
Canonical SMILES: NS(=O)(=O)c1cc2c(cc1Cl)NC(NS2(=O)(=O))c3ccccc3(OCC(=O)O)
Standard InChI: InChI=1S/C15H14ClN3O7S2/c16-9-5-10-13(6-12(9)27(17,22)23)28(24,25)19-15(18-10)8-3-1-2-4-11(8)26-7-14(20)21/h1-6,15,18-19H,7H2,(H,20,21)(H2,17,22,23)
Stored Murcko scaffold: S1NC(Nc2ccccc12)c3ccccc3

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: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 181.65 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 447.873 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.635; 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 · 49729439