Molecule card · MolClass #28739

87340755

87340755: 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: 87340755Antifungal Pump Inhibitors · compound_name
MolClass ID: 28739
InChIKey: WJZOXYPIQKDZDV-FCFKUJLMSA-N
Canonical SMILES: CC4OC(OCCCNC(=O)OC(c1ccccc1)C3OC2(C)(CCCC3(O2)))C(O)CC4(O)
Standard InChI: InChI=1S/C24H35NO8/c1-15-17(26)14-18(27)22(30-15)29-13-7-12-25-23(28)31-20(16-8-4-3-5-9-16)21-19-10-6-11-24(2,32-19)33-21/h3-5,8-9,15,17-22,26-27H,6-7,10-14H2,1-2H3,(H,25,28)/t15?,17?,18?,19-,20-,21+,22?,24-/m0/s1
Stored Murcko scaffold: O([CH]NCCCOC1OCCCC1)C(c2ccccc2)C3OC4OC3CCC4

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: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 115.71 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 465.538 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.049; 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 · 87340755