Structure of molecule 8766

Molecule card · MolClass #8766

69533-68-2

69533-68-2: 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

MolClass ID
8766
InChIKey
ITOVIJSDNGFFNC-UHFFFAOYSA-N
Canonical SMILES
O=[N+]([O-])c3ccc2c(CCc1cc(ccc12)[N+](=O)[O-])c3
Standard InChI
InChI=1S/C14H10N2O4/c17-15(18)11-3-5-13-9(7-11)1-2-10-8-12(16(19)20)4-6-14(10)13/h3-8H,1-2H2
Stored Murcko scaffold
c1ccc2c(c1)-c3ccccc3CC2

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
0
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
86.28 Ų
CDK 2.12 · 2026-08-19
Molecular weight
270.241 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.07
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.

  • Ames Categorization

    Dataset #6 · 69533-68-2