Molecule card · MolClass #31156

7976383

7976383: 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: 7976383Antifungal Pump Inhibitors · compound_name
MolClass ID: 31156
InChIKey: MOZJFNAVCPJSBO-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)c1c(C)n(C)c2c(C)cc(O)c(OC(=O)CC)c12
Standard InChI: InChI=1S/C17H21NO5/c1-6-12(20)23-16-11(19)8-9(3)15-14(16)13(10(4)18(15)5)17(21)22-7-2/h8,19H,6-7H2,1-5H3
Stored Murcko scaffold: c1ccc2[nH]ccc2c1

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 77.76 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 319.353 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.582; 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 · 7976383