Molecule card · MolClass #11014

652552

652552: 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: 652552HSP90 PPI Inhibition · compound_name
MolClass ID: 11014
InChIKey: QNQPKIRDJPKNOT-UHFFFAOYSA-N
Canonical SMILES: CCCCOC(=O)CN1C(=O)c2ccc(cc2(C1(=O)))C(=O)OCCCC
Standard InChI: InChI=1S/C19H23NO6/c1-3-5-9-25-16(21)12-20-17(22)14-8-7-13(11-15(14)18(20)23)19(24)26-10-6-4-2/h7-8,11H,3-6,9-10,12H2,1-2H3
Stored Murcko scaffold: [N]1[CH]c2ccccc2[CH]1

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.

LOPAC 00369#883
133-07-3#2898
17564-64-6#4007
1875-48-5#4221
732-11-6#4617
160453#9634
1915476#18100
ZINC07137309#23671
ZINC25114938#23891
16953964#33015
851980#39091
857103#39335
857327#39894
14724257#42183
14721576#46143
856264#46407
847267#46424
845939#52502
CC(=O)OCCCCn1c(=O)c2ccccc2c1=O#154754

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 89.98 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 361.39 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.473; 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 · 652552