Molecule card · MolClass #10381

5771789

5771789: 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: 5771789HSP90 PPI Inhibition · compound_name
MolClass ID: 10381
InChIKey: IBXMHGFEWDRXEA-DHZHZOJOSA-N
Canonical SMILES: CCCCC=CC(NC(=O)c1ccc(cc1)C(F)(F)F)c2ccccc2
Standard InChI: InChI=1S/C21H22F3NO/c1-2-3-4-8-11-19(16-9-6-5-7-10-16)25-20(26)17-12-14-18(15-13-17)21(22,23)24/h5-15,19H,2-4H2,1H3,(H,25,26)/b11-8+
Stored Murcko scaffold: c1ccc(cc1)[CH]NCc2ccccc2

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.

Trimethobenzamide hydrochloride#1554
5771785#10008
1510864#13344
0668-0119#24884
22404388#34913
24794647#49576
Cl.COc1cc(cc(OC)c1OC)C(=O)NCc1ccc(OCCN(C)C)cc1#155293

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: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 29.1 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 361.401 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.668; 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 · 5771789