Molecule card · MolClass #12304

3652208

3652208: 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: 12304
InChIKey: WPJATGBFTCHYJO-NZFRKEMISA-N
Canonical SMILES: CCOC1OC(=CC(C1(CCCOC(=O)NCCCCCC(=O)NO))C2COc3ccccc3(C2(=O)))C(=O)N4CCN(CC4)Cc5ccc6OCOc6(c5)
Standard InChI: InChI=1S/C39H48N4O11/c1-2-49-38-27(10-8-20-50-39(47)40-15-7-3-4-12-35(44)41-48)29(30-24-51-31-11-6-5-9-28(31)36(30)45)22-34(54-38)37(46)43-18-16-42(17-19-43)23-26-13-14-32-33(21-26)53-25-52-32/h5-6,9,11,13-14,21-22,24,27,29,38,48H,2-4,7-8,10,12,15-20,23,25H2,1H3,(H,40,47)(H,41,44)/t27-,29+,38-/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.

3652068#12282

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: 748.82 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.971; 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 · 3652208