Structure of molecule 7279

Molecule card · MolClass #7279

22316-47-8

22316-47-8: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

4 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
ClobazamBlood Brain Barrier · compound_name
103266846Liver Toxcicity · compound_name
MolClass ID
7279
InChIKey
CXOXHMZGEKVPMT-UHFFFAOYSA-N
Canonical SMILES
CN3C(=O)CC(=O)N(c1ccccc1)c2cc(ccc23)Cl
Standard InChI
InChI=1S/C16H13ClN2O2/c1-18-13-8-7-11(17)9-14(13)19(16(21)10-15(18)20)12-5-3-2-4-6-12/h2-9H,10H2,1H3
Stored Murcko scaffold
[N]1[CH]C[CH]N(c2ccccc2)c3ccccc13

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
4
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
40.62 Ų
CDK 2.12 · 2026-08-19
Molecular weight
300.74 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.283
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.

  • Toxicity Benchmark

    Dataset #5 · 22316-47-8

  • Ames Categorization

    Dataset #6 · 22316-47-8

  • Blood Brain Barrier

    Dataset #7 · Clobazam

  • Liver Toxcicity

    Dataset #17 · 103266846