Molecule card · MolClass #11690

3214234

3214234: 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: 11690
InChIKey: LPFGJNBBTXCVJB-HZHRSRAPSA-N
Canonical SMILES: O=C(CCCCCC(=O)Nc1ccccc1(O))NN=CCOCc2ccccc2
Standard InChI: InChI=1S/C22H27N3O4/c26-20-12-8-7-11-19(20)24-21(27)13-5-2-6-14-22(28)25-23-15-16-29-17-18-9-3-1-4-10-18/h1,3-4,7-12,15,26H,2,5-6,13-14,16-17H2,(H,24,27)(H,25,28)/b23-15+
Stored Murcko scaffold: N(=CCOCc1ccccc1)N[CH]CCCCC[CH]Nc2ccccc2

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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 100.02 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 397.468 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.096; 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 · 3214234