Molecule card · MolClass #13165

1223600

1223600: 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: 13165
InChIKey: WNILIKMVMBYLEN-UHFFFAOYSA-N
Canonical SMILES: CN(C)C2CC(NC(=O)CCc1ccccc1)c3ccccc3(N2)
Standard InChI: InChI=1S/C20H21N3O/c1-23(2)19-14-18(16-10-6-7-11-17(16)21-19)22-20(24)13-12-15-8-4-3-5-9-15/h3-11,14H,12-13H2,1-2H3,(H,21,22,24)
Stored Murcko scaffold: n1ccc(N[CH]CCc2ccccc2)c3ccccc13

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.

1283195#13153

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: 319.401 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.837; 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 · 1223600