Molecule card · MolClass #10620

895051

895051: 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: 895051HSP90 PPI Inhibition · compound_name
MolClass ID: 10620
InChIKey: USAMOGQFYDZGQP-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)Cc2nc(no2)c3cccc(C)c3
Standard InChI: InChI=1S/C17H16N2O/c1-12-6-8-14(9-7-12)11-16-18-17(19-20-16)15-5-3-4-13(2)10-15/h3-10H,11H2,1-2H3
Stored Murcko scaffold: n1oc(nc1-c2ccccc2)Cc3ccccc3

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.

803002#10683
750622#10721
926667#11210
1259459#11257

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: 38.92 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 264.322 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.79; 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 · 895051