Molecule card · MolClass #12110

3616814

3616814: 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: 12110
InChIKey: GAOZTHIDHYLHMS-DMGPNZDQSA-N
Canonical SMILES: CCC1(CCC(O1)C3(C)(CCC2(CC(O)C(C)C(O2)C(C)C(OC)C(C)C(=O)O)O3))C4OC(CC4(C))C5OC(O)(CO)C(C)CC5(C)
Standard InChI: InChI=1S/C36H62O11/c1-10-34(31-20(3)16-26(43-31)28-19(2)15-21(4)36(41,18-37)46-28)12-11-27(44-34)33(8)13-14-35(47-33)17-25(38)22(5)30(45-35)23(6)29(42-9)24(7)32(39)40/h19-31,37-38,41H,10-18H2,1-9H3,(H,39,40)/t19-,20-,21+,22+,23-,24-,25-,26?,27?,28-,29+,30?,31+,33-,34-,35+,36-/m0/s1
Stored Murcko scaffold: O1CCCCC1C2OC(CC2)C3OC(CC3)C4OC5(OCCCC5)CC4

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: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 153.37 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 670.872 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.368; 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 · 3616814