Molecule card · MolClass #11696

3214238

3214238: 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: 11696
InChIKey: LPEIWHLOCJFLRY-ZXVVBBHZSA-N
Canonical SMILES: O=C(CCCCCC(=O)Nc1ccccc1(O))NN=Cc2ccc(cc2)c3ccccc3
Standard InChI: InChI=1S/C26H27N3O3/c30-24-12-8-7-11-23(24)28-25(31)13-5-2-6-14-26(32)29-27-19-20-15-17-22(18-16-20)21-9-3-1-4-10-21/h1,3-4,7-12,15-19,30H,2,5-6,13-14H2,(H,28,31)(H,29,32)/b27-19+
Stored Murcko scaffold: N(=Cc1ccc(cc1)-c2ccccc2)N[CH]CCCCC[CH]Nc3ccccc3

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 90.79 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 429.512 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.604; 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 · 3214238