Structure of molecule 10962

Molecule card · MolClass #10962

657546

657546: 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
657546HSP90 PPI Inhibition · compound_name
MolClass ID
10962
InChIKey
QEKYDTGXFOVMRB-UHFFFAOYSA-N
Canonical SMILES
[O-][N+]2=c3ccc(cc3(=NC12(CCCCC1)))Nc4ccccc4
Standard InChI
InChI=1S/C18H19N3O/c22-21-17-10-9-15(19-14-7-3-1-4-8-14)13-16(17)20-18(21)11-5-2-6-12-18/h1,3-4,7-10,13,19H,2,5-6,11-12H2
Stored Murcko scaffold
N1=c2cc(ccc2=[NH+]C13CCCCC3)Nc4ccccc4

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.

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
2
CDK 2.12 · 2026-08-19
Topological polar surface area
50.46 Ų
CDK 2.12 · 2026-08-19
Molecular weight
293.364 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.676
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 · 657546