Molecule card · MolClass #9971

5771786

5771786: 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: 5771786HSP90 PPI Inhibition · compound_name
MolClass ID: 9971
InChIKey: IUJPBTCEBVYKQB-LFIBNONCSA-N
Canonical SMILES: CCCCC=CC(NC(=O)CCc1ccccc1)c2ccccc2
Standard InChI: InChI=1S/C22H27NO/c1-2-3-4-11-16-21(20-14-9-6-10-15-20)23-22(24)18-17-19-12-7-5-8-13-19/h5-16,21H,2-4,17-18H2,1H3,(H,23,24)/b16-11+
Stored Murcko scaffold: c1ccc(cc1)CN[CH]CCc2ccccc2

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.

5771850#10053
4918#23240

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; 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: 29.1 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 321.457 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.724; 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 · 5771786