Structure of molecule 32854

Molecule card · MolClass #32854

26725254

26725254: 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
26725254Antifungal Pump Inhibitors · compound_name
MolClass ID
32854
InChIKey
BKGUPIVDQHHVMV-WTVLMFSLSA-N
Canonical SMILES
CC=C(C)C(=O)OC2c1cc(OC)c(OC)c(OC)c1c4c(CC(C)C2(C)(O))cc3OCOc3c4(OC)
Standard InChI
InChI=1S/C28H34O9/c1-9-14(2)27(29)37-26-17-12-18(31-5)22(32-6)25(34-8)21(17)20-16(10-15(3)28(26,4)30)11-19-23(24(20)33-7)36-13-35-19/h9,11-12,15,26,30H,10,13H2,1-8H3/b14-9-/t15-,26+,28-/m0/s1
Stored Murcko scaffold
O1c2cc3-c4ccccc4CCCCc3cc2OC1

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
7
CDK 2.12 · 2026-08-19
Topological polar surface area
101.91 Ų
CDK 2.12 · 2026-08-19
Molecular weight
514.565 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.386
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 · 26725254