Structure of molecule 8133

Molecule card · MolClass #8133

107673-65-4

107673-65-4: 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
8133
InChIKey
DJNIJXQGIPMODC-UHFFFAOYSA-N
Canonical SMILES
O=[N+]([O-])C5=Cc4c2c(ccc1ccccc12)cc3cccc5(c34)
Standard InChI
InChI=1S/C20H11NO2/c22-21(23)18-11-17-19-14(9-8-12-4-1-2-6-15(12)19)10-13-5-3-7-16(18)20(13)17/h1-11H
Stored Murcko scaffold
c1ccc2c(c1)ccc3cc4cccc5C=Cc(c54)c32

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
297.308 g/mol
CDK 2.12 · 2026-08-19
XLogP
6.227
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 · 107673-65-4