Structure of molecule 8711

Molecule card · MolClass #8711

146-68-9

146-68-9: 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
8711
InChIKey
YCMNFTXISHKEBZ-UHFFFAOYSA-N
Canonical SMILES
O=[N+]([O-])c1ccc(cc1)n3nc(n[n+]3(c2ccc(cc2)I))c4ccccc4
Standard InChI
InChI=1S/C19H13IN5O2/c20-15-6-8-16(9-7-15)23-21-19(14-4-2-1-3-5-14)22-24(23)17-10-12-18(13-11-17)25(26)27/h1-13H/q+1
Stored Murcko scaffold
n1c(n[n+](-c2ccccc2)n1-c3ccccc3)-c4ccccc4

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
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
77.73 Ų
CDK 2.12 · 2026-08-19
Molecular weight
470.244 g/mol
CDK 2.12 · 2026-08-19
XLogP
6.328
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 · 146-68-9