Structure of molecule 7925

Molecule card · MolClass #7925

26946-33-8

26946-33-8: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID
7925
InChIKey
KENYTAOVAUETRB-UHFFFAOYSA-N
Canonical SMILES
Nc2ccc(Cc1ccc(N)cc1[N+](=O)[O-])c(c2)[N+](=O)[O-]
Standard InChI
InChI=1S/C13H12N4O4/c14-10-3-1-8(12(6-10)16(18)19)5-9-2-4-11(15)7-13(9)17(20)21/h1-4,6-7H,5,14-15H2
Stored Murcko scaffold
c1ccc(cc1)Cc2ccccc2

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
138.32 Ų
CDK 2.12 · 2026-08-19
Molecular weight
288.259 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.927
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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Ames Categorization

    Dataset #6 · 26946-33-8

  • Chembank Cell Cycle Inhibitor Screen

    Dataset #10 · 1054138