Molecule card · MolClass #11163

379416

379416: 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: 379416HSP90 PPI Inhibition · compound_name
MolClass ID: 11163
InChIKey: ZTXGNJINSKGESD-UUILKARUSA-N
Canonical SMILES: CN(C)C=Nc1c(cc(c2nonc12)Br)Br
Standard InChI: InChI=1S/C9H8Br2N4O/c1-15(2)4-12-7-5(10)3-6(11)8-9(7)14-16-13-8/h3-4H,1-2H3/b12-4+
Stored Murcko scaffold: n1onc2ccccc12

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.

597363#11144
1921467#15407
856173#27842
26669387#28514
24811430#41515
864791#41689
865153#41936
7973714#43474
Nc1ccc2nonc2c1N#154539
NC(=S)c1ccc2nonc2c1#154606

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 54.52 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 347.993 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.203; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

HSP90 PPI Inhibition
Dataset #9 · 379416