Molecule card · MolClass #12282

3652068

3652068: 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: 12282
InChIKey: UJXBRKAZKIQHFA-JCVFDAPQSA-N
Canonical SMILES: ONC(=O)CCCCCNC(=O)OCCCCOC1CC(C=C(O1)C(=O)N2CCN(CC2)Cc3ccc4OCOc4(c3))C6COc5ccccc5C6(=O)
Standard InChI: InChI=1S/C38H46N4O11/c43-34(40-47)10-2-1-5-13-39-38(46)49-19-7-6-18-48-35-22-27(29-24-50-30-9-4-3-8-28(30)36(29)44)21-33(53-35)37(45)42-16-14-41(15-17-42)23-26-11-12-31-32(20-26)52-25-51-31/h3-4,8-9,11-12,20-21,24,27,35,47H,1-2,5-7,10,13-19,22-23,25H2,(H,39,46)(H,40,43)/t27-,35+/m0/s1
Stored Murcko scaffold: O1C=C([CH]c2ccccc12)C3C=C(OCC3)[CH]N4CCN(Cc5ccc6OCOc6c5)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.

3652208#12304

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: 165.2 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 734.794 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.674; 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 · 3652068