Molecule card · MolClass #12326

3652377

3652377: 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: 12326
InChIKey: LNWYXRGWPQSWGP-UHFFFAOYSA-N
Canonical SMILES: COc2cc3nc(nc(NC1CCCCC1)c3(cc2(OC)))N4CCCN(C)CC4
Standard InChI: InChI=1S/C22H33N5O2/c1-26-10-7-11-27(13-12-26)22-24-18-15-20(29-3)19(28-2)14-17(18)21(25-22)23-16-8-5-4-6-9-16/h14-16H,4-13H2,1-3H3,(H,23,24,25)
Stored Murcko scaffold: n1c(nc(NC2CCCCC2)c3ccccc13)N4CCNCCC4

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.

3652470#12346

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: 62.75 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 399.531 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.174; 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.

BetaCell Transdifferentiation
Dataset #11 · 3652377