Molecule card · MolClass #32907

49643157

49643157: 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: 49643157Antifungal Pump Inhibitors · compound_name
MolClass ID: 32907
InChIKey: VIOHLYIZTYKPAU-UHFFFAOYSA-N
Canonical SMILES: COC(=O)C4(C)(NC(c1ccccc1(OC))C3C(=O)N(c2ccccc2)C(=O)C34)
Standard InChI: InChI=1S/C22H22N2O5/c1-22(21(27)29-3)17-16(18(23-22)14-11-7-8-12-15(14)28-2)19(25)24(20(17)26)13-9-5-4-6-10-13/h4-12,16-18,23H,1-3H3
Stored Murcko scaffold: c1ccc(cc1)N2[CH]C3CNC(c4ccccc4)C3[CH]2

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.

C202-0179#24807
8013-0283#24952
7964704#39824
853338#40565
24780560#40741
14726603#43569
7965886#44317
24789363#44639
850812#44780
846216#46147
847374#48439

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; 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: 84.94 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 394.421 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.526; 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 · 49643157