Molecule card · MolClass #34319

49715755

49715755: 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: 49715755Antifungal Pump Inhibitors · compound_name
MolClass ID: 34319
InChIKey: JDRGZVNHANWGCC-UHFFFAOYSA-N
Canonical SMILES: CSc4ccccc4(NC(=O)c1cc(on1)c2ccc3OCOc3(c2))
Standard InChI: InChI=1S/C18H14N2O4S/c1-25-17-5-3-2-4-12(17)19-18(21)13-9-15(24-20-13)11-6-7-14-16(8-11)23-10-22-14/h2-9H,10H2,1H3,(H,19,21)
Stored Murcko scaffold: n1oc(cc1[CH]Nc2ccccc2)-c3ccc4OCOc4c3

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: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 98.89 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 354.382 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.817; 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 · 49715755