Structure of molecule 10638

Molecule card · MolClass #10638

5771793

5771793: 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
5771793HSP90 PPI Inhibition · compound_name
MolClass ID
10638
InChIKey
CKYVNJQXLABTRZ-OVCLIPMQSA-N
Canonical SMILES
CCCCC=CC(NC(=O)OCc1ccccc1Cl)c2ccccc2
Standard InChI
InChI=1S/C21H24ClNO2/c1-2-3-4-8-15-20(17-11-6-5-7-12-17)23-21(24)25-16-18-13-9-10-14-19(18)22/h5-15,20H,2-4,16H2,1H3,(H,23,24)/b15-8+
Stored Murcko scaffold
O([CH]NCc1ccccc1)Cc2ccccc2

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
10
CDK 2.12 · 2026-08-19
Topological polar surface area
38.33 Ų
CDK 2.12 · 2026-08-19
Molecular weight
357.874 g/mol
CDK 2.12 · 2026-08-19
XLogP
6.529
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 · 5771793