Molecule card · MolClass #12139

3622588

3622588: 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: 12139
InChIKey: CWFBKDVNCCKKGS-YBMJUXFSSA-N
Canonical SMILES: COc1cc(ccc1(OCCCCCCC(=O)NO))C(=O)NN=Cc2cccc(c2)CN4C(=O)CCC=CCCC(=O)OC3CCCC34
Standard InChI: InChI=1S/C36H46N4O8/c1-46-32-23-28(19-20-31(32)47-21-9-5-4-6-16-33(41)39-45)36(44)38-37-24-26-12-10-13-27(22-26)25-40-29-14-11-15-30(29)48-35(43)18-8-3-2-7-17-34(40)42/h2-3,10,12-13,19-20,22-24,29-30,45H,4-9,11,14-18,21,25H2,1H3,(H,38,44)(H,39,41)/b3-2+,37-24+/t29-,30-/m0/s1
Stored Murcko scaffold: N(=Cc1cccc(c1)CN2[CH]CCC=CCC[CH]OC3CCCC23)N[CH]c4ccccc4

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.

3622584#12137
3622614#12142

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 16; CDK 2.12 · 2026-08-19
Topological polar surface area: 155.86 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 662.774 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.008; 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 · 3622588