Molecule card · MolClass #13377

1919782

1919782: 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: 13377
InChIKey: HZHDVJUPUBGUJO-UHFFFAOYSA-N
Canonical SMILES: CN(C)C2CC(NC(=O)CN1CCOCC1)c3ccccc3(N2)
Standard InChI: InChI=1S/C17H22N4O2/c1-20(2)16-11-15(13-5-3-4-6-14(13)18-16)19-17(22)12-21-7-9-23-10-8-21/h3-6,11H,7-10,12H2,1-2H3,(H,18,19,22)
Stored Murcko scaffold: n1ccc(N[CH]CN2CCOCC2)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: 5; 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: 57.7 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 314.383 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.441; 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 · 1919782