Molecule card · MolClass #2152

DEOXYANDIROBIN

DEOXYANDIROBIN: 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

Imported compound names: DEOXYANDIROBINCompound accumulation in C. elegans · compound_name
MolClass ID: 2152
InChIKey: CUJHOPQCBJBWQL-ONTDCGKYSA-N
Canonical SMILES: COC(=O)CC4C(C)(C)C(=O)C=CC4(C)(C3CCC2(C)(C(=CC(=O)OC2(c1ccoc1))C3(=C)))
Standard InChI: InChI=1S/C27H32O6/c1-16-18(26(4)11-8-21(28)25(2,3)20(26)14-22(29)31-6)7-10-27(5)19(16)13-23(30)33-24(27)17-9-12-32-15-17/h8-9,11-13,15,18,20,24H,1,7,10,14H2,2-6H3/t18?,20-,24+,26-,27+/m1/s1
Stored Murcko scaffold: o1ccc(c1)C2O[CH]C=C3[CH]C(CCC32)C4C=C[CH]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.

C=C1C2=CC(=O)OC(c3ccoc3)C2(C)CCC1C1(C)C=CC(=O)C(C)(C)C1CC(=O)OC#155469

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 82.81 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 452.54 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.47; 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.

Compound accumulation in C. elegans
Dataset #4 · -22.7207105902121