Molecule card · MolClass #2163

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.: 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: .Compound accumulation in C. elegans · compound_name
MolClass ID: 2163
InChIKey: LBCMMCVJWBRFPN-XVPXPRGYSA-N
Canonical SMILES: COC(=O)CC5C(C)(C)C(=O)C4CC3(O)(C(CCC2(C)(C3(=CC(=O)OC2(c1ccoc1))))C5(C)(C4(=O)))
Standard InChI: InChI=1S/C27H32O8/c1-24(2)17(10-19(28)33-5)26(4)16-6-8-25(3)18(27(16,32)12-15(21(24)30)22(26)31)11-20(29)35-23(25)14-7-9-34-13-14/h7,9,11,13,15-17,23,32H,6,8,10,12H2,1-5H3/t15-,16?,17-,23-,25+,26-,27+/m0/s1
Stored Murcko scaffold: o1ccc(c1)C2O[CH]C=C3C2CCC4C5[CH]C([CH]CC5)CC34

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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 120.11 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 484.539 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.178; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Compound accumulation in C. elegans
Dataset #4 · -26.578139349463