Molecule card · MolClass #11694

3213692

3213692: 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: 11694
InChIKey: GNKUEBUEJXLWNR-RCCKNPSSSA-N
Canonical SMILES: OC(=O)CCCCCC(=O)NN=Cc1ccc(cc1)c2ccccc2
Standard InChI: InChI=1S/C20H22N2O3/c23-19(9-5-2-6-10-20(24)25)22-21-15-16-11-13-18(14-12-16)17-7-3-1-4-8-17/h1,3-4,7-8,11-15H,2,5-6,9-10H2,(H,22,23)(H,24,25)/b21-15+
Stored Murcko scaffold: c1ccc(cc1)-c2ccccc2

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 78.76 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 338.401 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.736; 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 · 3213692