Molecule card · MolClass #31767

14728624

14728624: 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: 14728624Antifungal Pump Inhibitors · compound_name
MolClass ID: 31767
InChIKey: GQLFHUGCTQKRQK-JUYFWRJUSA-N
Canonical SMILES: CC(=O)OCC2OC(CC=NOC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1(OC(C)=O))C=CC2(OC(C)=O)
Standard InChI: InChI=1S/C26H35NO15/c1-13(28)34-11-21-20(36-15(3)30)8-7-19(40-21)9-10-27-42-26-25(39-18(6)33)24(38-17(5)32)23(37-16(4)31)22(41-26)12-35-14(2)29/h7-8,10,19-26H,9,11-12H2,1-6H3/b27-10+/t19-,20-,21+,22+,23+,24-,25+,26-/m0/s1
Stored Murcko scaffold: N(OC1OCCCC1)=CCC2OCCC=C2

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: 14; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 18; CDK 2.12 · 2026-08-19
Topological polar surface area: 197.85 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 601.555 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.553; 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 · 14728624