Molecule card · MolClass #10661

834331

834331: 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: 834331HSP90 PPI Inhibition · compound_name
MolClass ID: 10661
InChIKey: HYQDZOJHGOMQRZ-UHFFFAOYSA-N
Canonical SMILES: COc3cccc(CNc1ccc(cc1)N2CCCCC2)c3(OC)
Standard InChI: InChI=1S/C20H26N2O2/c1-23-19-8-6-7-16(20(19)24-2)15-21-17-9-11-18(12-10-17)22-13-4-3-5-14-22/h6-12,21H,3-5,13-15H2,1-2H3
Stored Murcko scaffold: c1ccc(cc1)CNc2ccc(cc2)N3CCCCC3

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.

892164#10627
22412645#49925

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 33.73 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 326.433 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.133; 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 · 834331