Structure of molecule 10183

Molecule card · MolClass #10183

3233504

3233504: 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
3233504HSP90 PPI Inhibition · compound_name
MolClass ID
10183
InChIKey
HRVYKDKLUAHLTF-UHFFFAOYSA-N
Canonical SMILES
COc1ccc(cc1)C4=Nc2cnc(nc2N(Cc3cccc(c3)OC)C4(=O))N5CCN(C)CC5
Standard InChI
InChI=1S/C26H28N6O3/c1-30-11-13-31(14-12-30)26-27-16-22-24(29-26)32(17-18-5-4-6-21(15-18)35-3)25(33)23(28-22)19-7-9-20(34-2)10-8-19/h4-10,15-16H,11-14,17H2,1-3H3
Stored Murcko scaffold
n1cc2N=C([CH]N(c2nc1N3CCNCC3)Cc4ccccc4)c5ccccc5

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
7
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
83.39 Ų
CDK 2.12 · 2026-08-19
Molecular weight
472.54 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.06
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 · 3233504