Molecule card · MolClass #10457

2078480

2078480: 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: 2078480HSP90 PPI Inhibition · compound_name
MolClass ID: 10457
InChIKey: SKZRNNPSQXIGOG-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(OC)c(c1)C(=O)COC(=O)c2ccccc2(O)
Standard InChI: InChI=1S/C17H16O6/c1-21-11-7-8-16(22-2)13(9-11)15(19)10-23-17(20)12-5-3-4-6-14(12)18/h3-9,18H,10H2,1-2H3
Stored Murcko scaffold: O([CH]c1ccccc1)C[CH]c2ccccc2

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.

1913497#12459
1913519#12460
1913588#12654
1913562#12780
1913584#12788
1916119#12859
22415415#34814
17516120#50336

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; 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: 82.06 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 316.306 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.172; 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 · 2078480