Molecule card · MolClass #27103

14728471

14728471: 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: 14728471Antifungal Pump Inhibitors · compound_name
MolClass ID: 27103
InChIKey: NHOUVWAHHAGDGS-BYOWRPABSA-N
Canonical SMILES: COc1ccc(cc1)OC4C=CC(OC4(COC(=O)CCC(C)=NOC(C)c2cn(nn2)C3COCC3(O)))c5ccccc5
Standard InChI: InChI=1S/C32H38N4O8/c1-21(34-44-22(2)26-17-36(35-33-26)27-18-40-19-28(27)37)9-16-32(38)41-20-31-30(42-25-12-10-24(39-3)11-13-25)15-14-29(43-31)23-7-5-4-6-8-23/h4-8,10-15,17,22,27-31,37H,9,16,18-20H2,1-3H3/b34-21+/t22-,27-,28-,29+,30+,31-/m1/s1
Stored Murcko scaffold: n1nn(cc1CON=CCC[CH]OCC2OC(C=CC2Oc3ccccc3)c4ccccc4)C5COCC5

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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 135.75 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 606.667 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.423; 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 · 14728471