Molecule card · MolClass #12306

3652210

3652210: 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: 12306
InChIKey: DYLJSKVDDWNILL-BZKUTMRRSA-N
Canonical SMILES: CC(C)(C)C2CC(OCc1ccc(cc1)COC(=O)NCCCCCC(=O)NO)OC(=C2)C(=O)N3CCN(CC3)Cc4ccccc4
Standard InChI: InChI=1S/C36H50N4O7/c1-36(2,3)30-22-31(34(42)40-20-18-39(19-21-40)24-27-10-6-4-7-11-27)47-33(23-30)45-25-28-13-15-29(16-14-28)26-46-35(43)37-17-9-5-8-12-32(41)38-44/h4,6-7,10-11,13-16,22,30,33,44H,5,8-9,12,17-21,23-26H2,1-3H3,(H,37,43)(H,38,41)/t30-,33+/m0/s1
Stored Murcko scaffold: O1C([CH]N2CCN(Cc3ccccc3)CC2)=CCCC1OCc4ccccc4

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.

24824883#49070
24824699#49073

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 19; CDK 2.12 · 2026-08-19
Topological polar surface area: 129.67 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 650.806 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.908; 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 · 3652210