Molecule card · MolClass #3223

13114-72-2

13114-72-2: 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: 3223
InChIKey: IMFYAZJNDOZIFV-UHFFFAOYSA-N
Canonical SMILES: CNC(=O)N(c1ccccc1)c2ccccc2
Standard InChI: InChI=1S/C14H14N2O/c1-15-14(17)16(12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2-11H,1H3,(H,15,17)
Stored Murcko scaffold: [N](c1ccccc1)c2ccccc2

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.

603-54-3#4456
123016-76-2#4469

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 32.34 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 226.274 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.624; 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 · 13114-72-2
Ames Categorization
Dataset #6 · 13114-72-2