Molecule card · MolClass #11928

2060215

2060215: 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: 11928
InChIKey: ZXHLDNILIVGKPC-DLYRPXDVSA-N
Canonical SMILES: CC6(C)(C(=O)C=CC5(C)(C6(C=CC2(C)(C5(CCC3(C)(C(OC(=O)C1OC123)c4ccoc4))))))
Standard InChI: InChI=1S/C26H30O5/c1-22(2)16-6-11-24(4)17(23(16,3)10-8-18(22)27)7-12-25(5)19(15-9-13-29-14-15)30-21(28)20-26(24,25)31-20/h6,8-11,13-14,16-17,19-20H,7,12H2,1-5H3/t16?,17?,19-,20?,23-,24+,25-,26?/m0/s1
Stored Murcko scaffold: o1ccc(c1)C2O[CH]C3OC34C5C=CC6C[CH]C=CC6C5CCC24

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.

CC1(C)C(=O)C=CC2(C)C1C=CC1(C)C2CCC2(C)C(c3ccoc3)OC(=O)C3OC312#155490

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 69.04 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 422.514 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.761; 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 · 2060215