Molecule card · MolClass #11902

2060059

2060059: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 11902
InChIKey: NZLGSHIHKTYCHX-PGQKILALSA-N
Canonical SMILES: CC(=O)OC3CC(OC(C)=O)C4(C)(C5CCC2(C)(C(CC1OC12C5(C)(C(CC4(C3(C)(C)))OC(C)=O))c6ccoc6))
Standard InChI: InChI=1S/C32H44O8/c1-17(33)37-24-15-25(38-18(2)34)30(7)22-9-11-29(6)21(20-10-12-36-16-20)13-27-32(29,40-27)31(22,8)26(39-19(3)35)14-23(30)28(24,4)5/h10,12,16,21-27H,9,11,13-15H2,1-8H3/t21-,22?,23?,24+,25-,26+,27+,29-,30+,31-,32+/m0/s1
Stored Murcko scaffold: o1ccc(c1)C2CC3OC34C2CCC5C6CCCCC6CCC54

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: 7; 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: 104.57 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 556.688 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.587; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

BetaCell Transdifferentiation
Dataset #11 · 2060059