Molecule card · MolClass #10208

3232775

3232775: 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: 3232775HSP90 PPI Inhibition · compound_name
MolClass ID: 10208
InChIKey: GININQDBFYGKGX-UHFFFAOYSA-N
Canonical SMILES: COc3ccccc3(CNc2ncncc2(c1ccoc1))
Standard InChI: InChI=1S/C16H15N3O2/c1-20-15-5-3-2-4-12(15)8-18-16-14(9-17-11-19-16)13-6-7-21-10-13/h2-7,9-11H,8H2,1H3,(H,17,18,19)
Stored Murcko scaffold: n1cnc(NCc2ccccc2)c(c1)-c3cocc3

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.

No other molecules currently have this stored scaffold.

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 60.18 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 281.31 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.273; 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 · 3232775