Molecule card · MolClass #10635

888125

888125: 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: 888125HSP90 PPI Inhibition · compound_name
MolClass ID: 10635
InChIKey: JRSSJVNHBFIMSU-UHFFFAOYSA-N
Canonical SMILES: COc1cc(cc(c1)c2nc3cc(C)ccc3(o2))OC
Standard InChI: InChI=1S/C16H15NO3/c1-10-4-5-15-14(6-10)17-16(20-15)11-7-12(18-2)9-13(8-11)19-3/h4-9H,1-3H3
Stored Murcko scaffold: n1c(oc2ccccc12)-c3ccccc3

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.

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879560#10642
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1438838#13361
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1207097#13413
1229593#13426
1239560#13471
1531666#13513
1709602#13518
1493717#18147

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 44.49 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 269.296 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.427; 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 · 888125