Molecule card · MolClass #11257

1259459

1259459: 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: 1259459HSP90 PPI Inhibition · compound_name
MolClass ID: 11257
InChIKey: KOPQASWKMJJGQE-UHFFFAOYSA-N
Canonical SMILES: Cc1cccc(c1)c3noc(Cc2ccc(cc2)Cl)n3
Standard InChI: InChI=1S/C16H13ClN2O/c1-11-3-2-4-13(9-11)16-18-15(20-19-16)10-12-5-7-14(17)8-6-12/h2-9H,10H2,1H3
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.

895051#10620
803002#10683
750622#10721
926667#11210

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: 284.741 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.975; 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 · 1259459