Molecule card · MolClass #30198

24812606

24812606: 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: 24812606Antifungal Pump Inhibitors · compound_name
MolClass ID: 30198
InChIKey: WFDXAJAWGDUIFC-UHFFFAOYSA-N
Canonical SMILES: CC(=O)Oc1ccc(c(c1)OC(C)=O)C2(C)(CC(C)(C)NC(N2(C))=S)
Standard InChI: InChI=1S/C18H24N2O4S/c1-11(21)23-13-7-8-14(15(9-13)24-12(2)22)18(5)10-17(3,4)19-16(25)20(18)6/h7-9H,10H2,1-6H3,(H,19,25)
Stored Murcko scaffold: [N]1[CH]NCCC1c2ccccc2

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: 4; 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: 99.96 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 364.461 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.326; 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 · 24812606