Molecule card · MolClass #12153

3622654

3622654: 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: 12153
InChIKey: LKXDGLWCKBWPOB-YZJGVRDFSA-N
Canonical SMILES: O=C(CCCCCCC(=O)Nc1ccccc1(O))NN=Cc2cccc(c2)CN4C(=O)CCC=CCCC(=O)OC3CCCCC34
Standard InChI: InChI=1S/C36H46N4O6/c41-31-18-11-9-16-29(31)38-33(42)20-5-1-2-6-21-34(43)39-37-25-27-14-13-15-28(24-27)26-40-30-17-10-12-19-32(30)46-36(45)23-8-4-3-7-22-35(40)44/h3-4,9,11,13-16,18,24-25,30,32,41H,1-2,5-8,10,12,17,19-23,26H2,(H,38,42)(H,39,43)/b4-3+,37-25+/t30-,32-/m1/s1
Stored Murcko scaffold: N(=Cc1cccc(c1)CN2[CH]CCC=CCC[CH]OC3CCCCC23)N[CH]CCCCCC[CH]Nc4ccccc4

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: 10; 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: 137.4 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 630.775 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.376; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

BetaCell Transdifferentiation
Dataset #11 · 3622654