Structure of molecule 10679

Molecule card · MolClass #10679

806905

806905: 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
806905HSP90 PPI Inhibition · compound_name
MolClass ID
10679
InChIKey
YQZIOBPKZFHSML-UHFFFAOYSA-N
Canonical SMILES
Cc3cccc(OCC(=O)Nc1ccc(cc1)N2CCCC2)c3(C)
Standard InChI
InChI=1S/C20H24N2O2/c1-15-6-5-7-19(16(15)2)24-14-20(23)21-17-8-10-18(11-9-17)22-12-3-4-13-22/h5-11H,3-4,12-14H2,1-2H3,(H,21,23)
Stored Murcko scaffold
O(c1ccccc1)C[CH]Nc2ccc(cc2)N3CCCC3

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
41.57 Ų
CDK 2.12 · 2026-08-19
Molecular weight
324.418 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.173
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 · 806905