Molecule card · MolClass #9968

3246424

3246424: 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: 3246424HSP90 PPI Inhibition · compound_name
MolClass ID: 9968
InChIKey: BSAMRWOMXJWVCE-ACZDKQLMSA-N
Canonical SMILES: CC1C2C=CC1C(C2(C(O)=O))C=4c5ccc(O)c(O)c5(OC3=C(O)C(=O)C=CC3=4)
Standard InChI: InChI=1S/C22H18O7/c1-8-9-2-3-10(8)17(22(27)28)16(9)15-11-4-6-13(23)18(25)20(11)29-21-12(15)5-7-14(24)19(21)26/h2-10,16-17,23,25-26H,1H3,(H,27,28)/t8-,9-,10+,16-,17+/m0/s1
Stored Murcko scaffold: O1c2ccccc2C(=c3ccccc13)C4CC5C=CC4C5

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 124.29 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 394.375 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.006; 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 · 3246424