Molecule card · MolClass #9810

6604652

6604652: 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: 6604652HSP90 PPI Inhibition · compound_name
MolClass ID: 9810
InChIKey: JDAPIOVVXOAJOM-ALERHIRMSA-N
Canonical SMILES: CC(=O)OCC4OC(Oc1cc(OC(C)=O)c2C(=O)C=C(Oc2(c1))c3ccc(OC(C)=O)c(c3)OC(C)=O)C(OC(C)=O)C(OC(C)=O)C4(OC(C)=O)
Standard InChI: InChI=1S/C35H34O18/c1-15(36)44-14-30-32(48-19(5)40)33(49-20(6)41)34(50-21(7)42)35(53-30)51-23-11-28(47-18(4)39)31-24(43)13-26(52-29(31)12-23)22-8-9-25(45-16(2)37)27(10-22)46-17(3)38/h8-13,30,32-35H,14H2,1-7H3/t30-,32+,33+,34+,35+/m0/s1
Stored Murcko scaffold: O1C(=C[CH]c2ccc(OC3OCCCC3)cc12)c4ccccc4

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.

CENTAUREIN#2199
COSMOSIIN#2332
17505641#29527
O=c1cc(-c2ccc(O)cc2)oc2cc(OC3OC(CO)C(O)C(O)C3O)cc(O)c12#155637
COc1ccc(-c2oc3cc(OC4OC(CO)C(O)C(O)C4O)c(OC)c(O)c3c(=O)c2OC)cc1O#155935
CC(=O)OCC1OC(Oc2cc(OC(C)=O)c3C(=O)C=C(Oc3c2)c2ccc(OC(C)=O)cc2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O#155947

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 13; 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: 228.86 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 742.635 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.68; 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.

HSP90 PPI Inhibition
Dataset #9 · 6604652