Structure of molecule 9665

Molecule card · MolClass #9665

71398

71398: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
71398P.falciparum Sensitivity · compound_name
71398HSP90 PPI Inhibition · compound_name
MolClass ID
9665
InChIKey
HCZKYJDFEPMADG-TXEJJXNPSA-N
Canonical SMILES
CC(Cc1ccc(O)c(O)c1)C(C)Cc2ccc(O)c(O)c2
Standard InChI
InChI=1S/C18H22O4/c1-11(7-13-3-5-15(19)17(21)9-13)12(2)8-14-4-6-16(20)18(22)10-14/h3-6,9-12,19-22H,7-8H2,1-2H3/t11-,12+
Stored Murcko scaffold
c1ccc(cc1)CCCCc2ccccc2

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
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
4
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
80.92 Ų
CDK 2.12 · 2026-08-19
Molecular weight
302.366 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.488
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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • P.falciparum Sensitivity

    Dataset #8 · 71398

  • HSP90 PPI Inhibition

    Dataset #9 · 71398