Molecule card · MolClass #34835

22412770

22412770: 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: 22412770Antifungal Pump Inhibitors · compound_name
MolClass ID: 34835
InChIKey: UJSPOGZSUSQIOC-UHFFFAOYSA-N
Canonical SMILES: CCCOC(=O)c1ccc(cc1)NC(=O)C3C2CCC(C2)C3(C(=O)O)
Standard InChI: InChI=1S/C19H23NO5/c1-2-9-25-19(24)11-5-7-14(8-6-11)20-17(21)15-12-3-4-13(10-12)16(15)18(22)23/h5-8,12-13,15-16H,2-4,9-10H2,1H3,(H,20,21)(H,22,23)
Stored Murcko scaffold: c1ccc(cc1)N[CH]C2CC3CCC2C3

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.

47194383#34488
Cc1cc(I)ccc1NC(=O)C1CC2CCC1C2#152277

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 92.7 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 345.39 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.854; 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 · 22412770