Molecule card · MolClass #12275

3650166

3650166: 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: 12275
InChIKey: DANUORFCFTYTSZ-SYGIOYLJSA-N
Canonical SMILES: COC6CC(CC1CCC(C)C(O1)C(C)C(=O)O)OC2(OC(C)(CC2(C))C3CCC(C)(O3)C4OC(CC4(C))C5OC(O)(CO)C(C)CC5(C))C6(C)
Standard InChI: InChI=1S/C40H68O11/c1-21-11-12-28(46-33(21)26(6)36(42)43)17-29-18-30(45-10)27(7)40(48-29)25(5)19-38(9,51-40)32-13-14-37(8,49-32)35-23(3)16-31(47-35)34-22(2)15-24(4)39(44,20-41)50-34/h21-35,41,44H,11-20H2,1-10H3,(H,42,43)/t21-,22-,23-,24+,25+,26+,27+,28+,29+,30+,31?,32+,33?,34-,35+,37-,38-,39-,40+/m0/s1
Stored Murcko scaffold: O1CCCCC1CC2OC3(OC(CC3)C4OC(CC4)C5OC(CC5)C6OCCCC6)CCC2

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.

[Na+].[O-]C(=O)C(C)C1OC(CCC1C)CC1CC(OC)C(C)C2(O1)OC(C)(CC2C)C1CCC(C)(O1)C1OC(CC1C)C1OC(O)(CO)C(C)CC1C#156423

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 142.37 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 724.963 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.727; 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 · 3650166