Molecule card · MolClass #10125

3234907

3234907: 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: 3234907HSP90 PPI Inhibition · compound_name
MolClass ID: 10125
InChIKey: GLDVYORZZLDMMA-UHFFFAOYSA-N
Canonical SMILES: CN(Cc1ccco1)c3nc(nc2ccccc23)c4cccc(C#N)c4
Standard InChI: InChI=1S/C21H16N4O/c1-25(14-17-8-5-11-26-17)21-18-9-2-3-10-19(18)23-20(24-21)16-7-4-6-15(12-16)13-22/h2-12H,14H2,1H3
Stored Murcko scaffold: n1c(nc(NCc2occc2)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.

3234439#10146
3232606#10213
22415467#49888

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; 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: 65.95 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 340.379 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.18; 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 · 3234907