Molecule card · MolClass #13441

1321418

1321418: 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: 13441
InChIKey: SJWCAMAMJFRBHY-UHFFFAOYSA-N
Canonical SMILES: CCCC(=O)NC3c4ccccc4(NC2C3(CCN2(Cc1ccccc1)))
Standard InChI: InChI=1S/C22H23N3O/c1-2-8-20(26)24-21-17-11-6-7-12-19(17)23-22-18(21)13-14-25(22)15-16-9-4-3-5-10-16/h3-7,9-12H,2,8,13-15H2,1H3,(H,23,24,26)
Stored Murcko scaffold: n1c2ccccc2cc3c1N(Cc4ccccc4)CC3

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.

1916595#12894
1916646#12898
1918039#13106
1561823#13139
1918614#13212
1300936#13223
1918757#13241
1918783#13249

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 45.23 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 345.438 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.125; 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 · 1321418