Molecule card · MolClass #11903

2060063

2060063: 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: 11903
InChIKey: AKPJXLBXDLSOFY-YCUUMJCDSA-N
Canonical SMILES: CC(=O)OC4CC(OC(C)=O)C5(C)(C6CCC3(C)(C(c1ccoc1)C(=O)C2OC23C6(C)(C(CC5(C4(C)(C)))OC(C)=O)))
Standard InChI: InChI=1S/C32H42O9/c1-16(33)38-22-14-23(39-17(2)34)30(7)20-9-11-29(6)25(19-10-12-37-15-19)26(36)27-32(29,41-27)31(20,8)24(40-18(3)35)13-21(30)28(22,4)5/h10,12,15,20-25,27H,9,11,13-14H2,1-8H3/t20?,21?,22-,23+,24-,25-,27-,29+,30-,31+,32-/m1/s1
Stored Murcko scaffold: o1ccc(c1)C2[CH]C3OC34C2CCC5C6CCCCC6CCC54

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.

CC(=O)OC1CC(OC(C)=O)C2(C)C(CC(OC(C)=O)C3(C)C2CCC2(C)C(c4ccoc4)C(=O)C4OC423)C1(C)C#155474

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 121.64 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 570.672 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.78; 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 · 2060063