Molecule card · MolClass #7861

119-75-5

119-75-5: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 8407HSP90 PPI Inhibition · compound_name
MolClass ID: 7861
InChIKey: RUKISNQKOIKZGT-UHFFFAOYSA-N
Canonical SMILES: O=[N+]([O-])c2ccccc2(Nc1ccccc1)
Standard InChI: InChI=1S/C12H10N2O2/c15-14(16)12-9-5-4-8-11(12)13-10-6-2-1-3-7-10/h1-9,13H
Stored Murcko scaffold: c1ccc(cc1)Nc2ccccc2

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 55.17 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 214.22 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.984; 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.

Ames Categorization
Dataset #6 · 119-75-5
HSP90 PPI Inhibition
Dataset #9 · 8407