Molecule card · MolClass #13374

1919746

1919746: 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: 13374
InChIKey: PGTJSAIOFJYPAC-UHFFFAOYSA-N
Canonical SMILES: COc2cc3ccccc3(cc2(C(=O)NN=C1CCCC1))
Standard InChI: InChI=1S/C17H18N2O2/c1-21-16-11-13-7-3-2-6-12(13)10-15(16)17(20)19-18-14-8-4-5-9-14/h2-3,6-7,10-11H,4-5,8-9H2,1H3,(H,19,20)
Stored Murcko scaffold: N(N[CH]c1ccc2ccccc2c1)=C3CCCC3

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: 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: 50.69 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 282.338 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.808; 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 · 1919746