Molecule card · MolClass #11256

654624

654624: 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: 654624HSP90 PPI Inhibition · compound_name
MolClass ID: 11256
InChIKey: JXJOUYQWFSEAKQ-UHFFFAOYSA-N
Canonical SMILES: CCCCOc1ccc(cc1)c2nnn(n2)C(C)(C)C(=O)OC
Standard InChI: InChI=1S/C16H22N4O3/c1-5-6-11-23-13-9-7-12(8-10-13)14-17-19-20(18-14)16(2,3)15(21)22-4/h7-10H,5-6,11H2,1-4H3
Stored Murcko scaffold: n1nc(n[nH]1)-c2ccccc2

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.

652147#11020
22402448#25694
14742002#26564
853520#30490
24821992#33493
4240712#35941
14742002#36675
852524#37712
24790404#39585
844889#41748
22412942#41908
844933#43516
22402448#44151
17504669#44716
14731892#46382

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 79.13 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 318.371 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.882; 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 · 654624