Molecule card · MolClass #11729

3214228

3214228: 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: 11729
InChIKey: LHPKZSUOJLKBAD-GZTJUZNOSA-N
Canonical SMILES: ONC(=O)CCCCCC(=O)NN=Cc1ccc2OCCOc2(c1)
Standard InChI: InChI=1S/C16H21N3O5/c20-15(4-2-1-3-5-16(21)19-22)18-17-11-12-6-7-13-14(10-12)24-9-8-23-13/h6-7,10-11,22H,1-5,8-9H2,(H,18,20)(H,19,21)/b17-11+
Stored Murcko scaffold: O1c2ccccc2OCC1

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 109.25 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 335.356 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.768; 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 · 3214228