Molecule card · MolClass #13264

1615058

1615058: 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: 13264
InChIKey: CPUDBCXBEMUHQO-UHFFFAOYSA-N
Canonical SMILES: COc3ccc4CCC2C(=NN(C(C)=O)C2(c1cccc(F)c1))c4(c3)
Standard InChI: InChI=1S/C20H19FN2O2/c1-12(24)23-20(14-4-3-5-15(21)10-14)17-9-7-13-6-8-16(25-2)11-18(13)19(17)22-23/h3-6,8,10-11,17,20H,7,9H2,1-2H3
Stored Murcko scaffold: N=1[N]C(c2ccccc2)C3C1c4ccccc4CC3

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.

1515525#13073

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 41.9 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 338.376 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.326; 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 · 1615058