Molecule card · MolClass #10122

3235034

3235034: 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: 3235034HSP90 PPI Inhibition · compound_name
MolClass ID: 10122
InChIKey: ANZQRJDEQQATQH-UHFFFAOYSA-N
Canonical SMILES: COc3ccccc3(CNc1ccnc(n1)c2ccc(cc2)N(C)C)
Standard InChI: InChI=1S/C20H22N4O/c1-24(2)17-10-8-15(9-11-17)20-21-13-12-19(23-20)22-14-16-6-4-5-7-18(16)25-3/h4-13H,14H2,1-3H3,(H,21,22,23)
Stored Murcko scaffold: n1ccc(nc1-c2ccccc2)NCc3ccccc3

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.

3235494#10108
7975306#51949

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; 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: 50.28 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 334.416 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.966; 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 · 3235034