Molecule card · MolClass #13562

1683269

1683269: 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: 13562
InChIKey: BLFIUBIBZOIZMN-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)CC(=O)Nc2cccc(C)c2
Standard InChI: InChI=1S/C16H17NO2/c1-12-4-3-5-14(10-12)17-16(18)11-13-6-8-15(19-2)9-7-13/h3-10H,11H2,1-2H3,(H,17,18)
Stored Murcko scaffold: c1ccc(cc1)N[CH]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.

3226-2181#24904
24796493#34681
22415312#49872
CCC(C(=O)Nc1ccc(cc1)C(F)(F)F)c1ccccc1#154182
COc1ccc(NC(=O)C(C)c2ccc(CC(C)C)cc2)cc1#154893
CC(C)(C)c1ccc(NC(=O)Cc2cc(F)cc(F)c2)cc1#154921

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 38.33 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 255.312 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.075; 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.

Xenopus Actin Polymerization
Dataset #12 · 1683269