Molecule card · MolClass #34428

49642442

49642442: 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: 49642442Antifungal Pump Inhibitors · compound_name
MolClass ID: 34428
InChIKey: GMRPUDKLBOTNPQ-ZROIWOOFSA-N
Canonical SMILES: Oc1ccc(cc1(O))C=C3C(=O)N(NC(=O)c2ccccc2)C(=S)S3
Standard InChI: InChI=1S/C17H12N2O4S2/c20-12-7-6-10(8-13(12)21)9-14-16(23)19(17(24)25-14)18-15(22)11-4-2-1-3-5-11/h1-9,20-21H,(H,18,22)/b14-9-
Stored Murcko scaffold: S1[CH]N([CH]C1=Cc2ccccc2)N[CH]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.

1331-0061#24890
CCOc1cc(ccc1O)C=C1SC(=S)N(NC(=O)c2ccccc2)C1=O#152360
Oc1ccc(cc1)C=C1SC(=S)N(NC(=O)c2ccccc2)C1=O#153316
CCN(CC)c1ccc(cc1)C=C1SC(=S)N(NC(=O)c2ccccc2)C1=O#153579

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 147.26 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 372.421 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.989; 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 · 49642442