Structure of molecule 10156

Molecule card · MolClass #10156

3234283

3234283: 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
3234283HSP90 PPI Inhibition · compound_name
MolClass ID
10156
InChIKey
GJJYMXVGQLQMGJ-UHFFFAOYSA-N
Canonical SMILES
COc1ccc(cc1)C(=O)N2CCC3(CC2)(CN(C3)c4cccc(c4)c5ccccc5)
Standard InChI
InChI=1S/C27H28N2O2/c1-31-25-12-10-22(11-13-25)26(30)28-16-14-27(15-17-28)19-29(20-27)24-9-5-8-23(18-24)21-6-3-2-4-7-21/h2-13,18H,14-17,19-20H2,1H3
Stored Murcko scaffold
c1ccc(cc1)[CH]N2CCC3(CN(c4cccc(c4)-c5ccccc5)C3)CC2

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
32.78 Ų
CDK 2.12 · 2026-08-19
Molecular weight
412.524 g/mol
CDK 2.12 · 2026-08-19
XLogP
6.065
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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • HSP90 PPI Inhibition

    Dataset #9 · 3234283