Molecule card · MolClass #10566

1177318

1177318: 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: 1177318HSP90 PPI Inhibition · compound_name
MolClass ID: 10566
InChIKey: WLUMHQSQNVSEBQ-UHFFFAOYSA-N
Canonical SMILES: N#Cc2nc(COc1ccc(cc1)Br)oc2N3CCCCCC3
Standard InChI: InChI=1S/C17H18BrN3O2/c18-13-5-7-14(8-6-13)22-12-16-20-15(11-19)17(23-16)21-9-3-1-2-4-10-21/h5-8H,1-4,9-10,12H2
Stored Murcko scaffold: n1cc(oc1COc2ccccc2)N3CCCCCC3

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.

714054#10740
714044#10741
714041#10742

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 62.29 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 376.248 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.375; 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 · 1177318