Molecule card · MolClass #10936

659788

659788: 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: 659788HSP90 PPI Inhibition · compound_name
MolClass ID: 10936
InChIKey: GGKYXFXUOWERTI-UHFFFAOYSA-N
Canonical SMILES: COC(=O)c1cccc(c1)N2C(=O)c3cccnc3(C2(=O))
Standard InChI: InChI=1S/C15H10N2O4/c1-21-15(20)9-4-2-5-10(8-9)17-13(18)11-6-3-7-16-12(11)14(17)19/h2-8H,1H3
Stored Murcko scaffold: n1cccc2cn(cc12)-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.

709881#10750
14726713#44028
24820874#44121

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; 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: 76.57 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 282.251 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.473; 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 · 659788