Molecule card · MolClass #9993

6604640

6604640: 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: 6604640HSP90 PPI Inhibition · compound_name
MolClass ID: 9993
InChIKey: WSCCZHJZVDZUSC-BHOULKKZSA-N
Canonical SMILES: COc1ccc(cc1)C3OCC2(COC(C)=O)(C(C)C=C(C)C3(C2(C)))
Standard InChI: InChI=1S/C21H28O4/c1-13-10-14(2)21(11-24-16(4)22)12-25-20(19(13)15(21)3)17-6-8-18(23-5)9-7-17/h6-10,14-15,19-20H,11-12H2,1-5H3/t14-,15-,19-,20+,21-/m1/s1
Stored Murcko scaffold: O1CC2CC=CC(C2)C1c3ccccc3

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.

1562226#17064
24813809#27968
7974957#36626

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 44.76 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 344.445 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.992; 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.

HSP90 PPI Inhibition
Dataset #9 · 6604640