Molecule card · MolClass #10053

5771850

5771850: 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: 5771850HSP90 PPI Inhibition · compound_name
MolClass ID: 10053
InChIKey: CVULGKRHVFGCGX-UDWIEESQSA-N
Canonical SMILES: CCCC=C(CCC)C(NC(=O)CCc1ccccc1)c2ccc(cc2)C(F)(F)F
Standard InChI: InChI=1S/C25H30F3NO/c1-3-5-12-20(9-4-2)24(21-14-16-22(17-15-21)25(26,27)28)29-23(30)18-13-19-10-7-6-8-11-19/h6-8,10-12,14-17,24H,3-5,9,13,18H2,1-2H3,(H,29,30)/b20-12+
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.

5771786#9971
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: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 29.1 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 417.508 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.964; 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 · 5771850