Molecule card · MolClass #10721

750622

750622: 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: 750622HSP90 PPI Inhibition · compound_name
MolClass ID: 10721
InChIKey: HMCFDTODLVTOJE-UHFFFAOYSA-N
Canonical SMILES: COc3ccccc3(Cc1nc(no1)c2ccc(C)cc2)
Standard InChI: InChI=1S/C17H16N2O2/c1-12-7-9-13(10-8-12)17-18-16(21-19-17)11-14-5-3-4-6-15(14)20-2/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.

895051#10620
803002#10683
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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 48.15 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 280.322 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.268; 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 · 750622