Structure of molecule 11859

Molecule card · MolClass #11859

1952944

1952944: 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
11859
InChIKey
RKPCVYAOFZZZKX-PUXXWTBRSA-N
Canonical SMILES
COC3OC(CO)C(OC(=O)Nc1ccc(C#N)cc1)C4OC(=O)C(CC=CCC(Cc2ccccc2)C(=O)OC34)Cc5ccccc5
Standard InChI
InChI=1S/C37H38N2O9/c1-44-36-33-32(31(30(23-40)45-36)48-37(43)39-29-18-16-26(22-38)17-19-29)46-34(41)27(20-24-10-4-2-5-11-24)14-8-9-15-28(35(42)47-33)21-25-12-6-3-7-13-25/h2-13,16-19,27-28,30-33,36,40H,14-15,20-21,23H2,1H3,(H,39,43)/b9-8+/t27-,28-,30-,31-,32+,33-,36+/m1/s1
Stored Murcko scaffold
O([CH]Nc1ccccc1)C2COCC3O[CH]C(CC=CCC([CH]OC23)Cc4ccccc4)Cc5ccccc5

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
11
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
10
CDK 2.12 · 2026-08-19
Topological polar surface area
153.41 Ų
CDK 2.12 · 2026-08-19
Molecular weight
654.707 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.165
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 · 1952944