Structure of molecule 8721

Molecule card · MolClass #8721

97931-39-0

97931-39-0: 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
8721
InChIKey
OWKQOIGGVHVVQP-UHFFFAOYSA-N
Canonical SMILES
O=[N+]([O-])c4c5ccccc5(c1ccc2cccc3CCc4(c1c23))
Standard InChI
InChI=1S/C20H13NO2/c22-21(23)20-16-7-2-1-6-14(16)15-10-8-12-4-3-5-13-9-11-17(20)19(15)18(12)13/h1-8,10H,9,11H2
Stored Murcko scaffold
c1ccc2c(c1)cc3c4c2ccc5cccc(c54)CC3

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
1
CDK 2.12 · 2026-08-19
Topological polar surface area
43.14 Ų
CDK 2.12 · 2026-08-19
Molecular weight
299.323 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.825
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 · 97931-39-0