Structure of molecule 9077

Molecule card · MolClass #9077

138835-34-4

138835-34-4: 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
9077
InChIKey
VUABPVGKRFXVOR-UHFFFAOYSA-N
Canonical SMILES
O=[N+]([O-])c5ccc2ccc3c1ccccc1[n+]([O-])c4ccc5(c2c34)
Standard InChI
InChI=1S/C19H10N2O3/c22-20-15-4-2-1-3-12(15)13-7-5-11-6-9-16(21(23)24)14-8-10-17(20)19(13)18(11)14/h1-10H
Stored Murcko scaffold
c1ccc2c(c1)[nH+]c3ccc4cccc5ccc2c3c45

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
70.08 Ų
CDK 2.12 · 2026-08-19
Molecular weight
314.295 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.795
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 · 138835-34-4