Molecule card · MolClass #33351

24797874

24797874: 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: 24797874Antifungal Pump Inhibitors · compound_name
MolClass ID: 33351
InChIKey: GOSBURIVBWCWOI-ZDUSSCGKSA-N
Canonical SMILES: COC(=O)C3CCCN3(Cc2nc(Cc1ccc(OC)c(c1)OC)no2)
Standard InChI: InChI=1S/C18H23N3O5/c1-23-14-7-6-12(9-15(14)24-2)10-16-19-17(26-20-16)11-21-8-4-5-13(21)18(22)25-3/h6-7,9,13H,4-5,8,10-11H2,1-3H3/t13-/m0/s1
Stored Murcko scaffold: n1oc(nc1Cc2ccccc2)CN3CCCC3

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.

24786160#47553
24799869#47639

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 86.92 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 361.393 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.601; 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 · 24797874