Molecule card · MolClass #10190

3233294

3233294: 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: 3233294HSP90 PPI Inhibition · compound_name
MolClass ID: 10190
InChIKey: OSGUEGDQTDXPKW-UHFFFAOYSA-N
Canonical SMILES: COc1cccc(c1)c4nc2ccccc2c(NCc3ccccc3(OC))n4
Standard InChI: InChI=1S/C23H21N3O2/c1-27-18-10-7-9-16(14-18)22-25-20-12-5-4-11-19(20)23(26-22)24-15-17-8-3-6-13-21(17)28-2/h3-14H,15H2,1-2H3,(H,24,25,26)
Stored Murcko scaffold: n1c(nc(NCc2ccccc2)c3ccccc13)-c4ccccc4

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.

3233120#10197
24819432#34618
22413597#49897

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; 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: 56.27 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 371.433 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.027; 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 · 3233294