Molecule card · MolClass #4456

603-54-3

603-54-3: 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: 4456
InChIKey: XKAFKUGMXFMRCC-UHFFFAOYSA-N
Canonical SMILES: NC(=O)N(c1ccccc1)c2ccccc2
Standard InChI: InChI=1S/C13H12N2O/c14-13(16)15(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,14,16)
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.

13114-72-2#3223
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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 46.33 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 212.248 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.106; 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.

Toxicity Benchmark
Dataset #5 · 603-54-3
Ames Categorization
Dataset #6 · 603-54-3