Molecule card · MolClass #10938

659644

659644: 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: 659644HSP90 PPI Inhibition · compound_name
MolClass ID: 10938
InChIKey: FPFDVVOJBQETLK-UHFFFAOYSA-N
Canonical SMILES: CCN(CC)c1nc(C#N)cc(n1)c2ccc(cc2)OC
Standard InChI: InChI=1S/C16H18N4O/c1-4-20(5-2)16-18-13(11-17)10-15(19-16)12-6-8-14(21-3)9-7-12/h6-10H,4-5H2,1-3H3
Stored Murcko scaffold: n1cnc(cc1)-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.

ROSUVASTATIN#2272
1981251#15900
3026805#16005
ZINC22059517#23713
103556348#25226
24808401#30044
16952930#44473
AZM74#92112
CN(C)c1cc(nc(N)n1)c1ccccc1#150921
Nc1cc(nc(N)n1)c1ccc(Cl)cc1#154486
Sc1nccc(n1)c1ccc(Cl)cc1#154602
CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1C=CC(O)CC(O)CC(=O)O#156074

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 62.04 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 282.341 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.268; 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 · 659644