Structure of molecule 10128

Molecule card · MolClass #10128

3234855

3234855: 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
3234855HSP90 PPI Inhibition · compound_name
MolClass ID
10128
InChIKey
UBMIMMMNJXUZMK-UHFFFAOYSA-N
Canonical SMILES
COc1ccc(cc1)C4=Nc2cnc(nc2N(CCc3ccccc3)C4(=O))N5CCNCC5
Standard InChI
InChI=1S/C25H26N6O2/c1-33-20-9-7-19(8-10-20)22-24(32)31(14-11-18-5-3-2-4-6-18)23-21(28-22)17-27-25(29-23)30-15-12-26-13-16-30/h2-10,17,26H,11-16H2,1H3
Stored Murcko scaffold
n1cc2N=C([CH]N(c2nc1N3CCNCC3)CCc4ccccc4)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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
82.95 Ų
CDK 2.12 · 2026-08-19
Molecular weight
442.514 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.064
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 · 3234855