Molecule card · MolClass #12039

1817

1817: 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: 12039
InChIKey: ZDZOTLJHXYCWBA-PLPCXQGQSA-N
Canonical SMILES: CC(=O)OC36(COC6(CC(O)C2(C)(C(=O)C(O)C4=C(C)C(CC(O)(C(OC(=O)c1ccccc1)C23)C4(C)(C))OC(=O)C(O)C(NC(=O)OC(C)(C)C)c5ccccc5)))
Standard InChI: InChI=1S/C43H53NO14/c1-22-26(55-37(51)32(48)30(24-15-11-9-12-16-24)44-38(52)58-39(3,4)5)20-43(53)35(56-36(50)25-17-13-10-14-18-25)33-41(8,34(49)31(47)29(22)40(43,6)7)27(46)19-28-42(33,21-54-28)57-23(2)45/h9-18,26-28,30-33,35,46-48,53H,19-21H2,1-8H3,(H,44,52)/t26-,27+,28-,30+,31-,32-,33?,35-,41-,42+,43-/m0/s1
Stored Murcko scaffold: O([CH]c1ccccc1)C2C3CC(=CC(O[CH]CCc4ccccc4)C3)C[CH]C5CCC6OCC6C25

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.

103172104#25435
26719693#38145

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 15; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 224.45 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 807.881 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.001; 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 · 1817