Structure of molecule 11125

Molecule card · MolClass #11125

645059

645059: 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
645059HSP90 PPI Inhibition · compound_name
MolClass ID
11125
InChIKey
LOHMUJMAIFAWKO-UHFFFAOYSA-N
Canonical SMILES
COc1cccc(c1)C(=O)NC2CC4CCCC(C2)N4(CC(=O)Nc3ccc(cc3)N(C)C)
Standard InChI
InChI=1S/C26H34N4O3/c1-29(2)21-12-10-19(11-13-21)27-25(31)17-30-22-7-5-8-23(30)16-20(15-22)28-26(32)18-6-4-9-24(14-18)33-3/h4,6,9-14,20,22-23H,5,7-8,15-17H2,1-3H3,(H,27,31)(H,28,32)
Stored Murcko scaffold
c1ccc(cc1)[CH]NC2CC3N(C[CH]Nc4ccccc4)C(CCC3)C2

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
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
9
CDK 2.12 · 2026-08-19
Topological polar surface area
73.91 Ų
CDK 2.12 · 2026-08-19
Molecular weight
450.574 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.623
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 · 645059