Molecule card · MolClass #12309

3652230

3652230: 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: 12309
InChIKey: SIXARGJKSPJEAD-IPZQJPLYSA-N
Canonical SMILES: ONC(=O)CCCCCNC(=O)OCCCCOC1CC(C=C(O1)C(=O)N2CCN(CC2)Cc3ccccc3)C5COc4ccccc4C5(=O)
Standard InChI: InChI=1S/C37H46N4O9/c42-33(39-46)15-5-2-8-16-38-37(45)48-22-10-9-21-47-34-24-28(30-26-49-31-14-7-6-13-29(31)35(30)43)23-32(50-34)36(44)41-19-17-40(18-20-41)25-27-11-3-1-4-12-27/h1,3-4,6-7,11-14,23,26,28,34,46H,2,5,8-10,15-22,24-25H2,(H,38,45)(H,39,42)/t28-,34+/m0/s1
Stored Murcko scaffold: O1C=C([CH]c2ccccc12)C3C=C(OCC3)[CH]N4CCN(Cc5ccccc5)CC4

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.

3652277#12318

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: 20; CDK 2.12 · 2026-08-19
Topological polar surface area: 146.74 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 690.784 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.917; 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 · 3652230