Molecule card · MolClass #13174

1340388

1340388: 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: 13174
InChIKey: RKXMTSXKOVURCQ-UHFFFAOYSA-N
Canonical SMILES: CN(C)C2CC(NC(=O)Cc1ccccc1)c3ccccc3(N2)
Standard InChI: InChI=1S/C19H19N3O/c1-22(2)18-13-17(15-10-6-7-11-16(15)20-18)21-19(23)12-14-8-4-3-5-9-14/h3-11,13H,12H2,1-2H3,(H,20,21,23)
Stored Murcko scaffold: n1ccc(N[CH]Cc2ccccc2)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.

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 45.23 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 305.374 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.03; 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 · 1340388