Molecule card · MolClass #2104

CARAPIN-8 (9)-ENE

CARAPIN-8 (9)-ENE: 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: CARAPIN-8 (9)-ENECompound accumulation in C. elegans · compound_name
MolClass ID: 2104
InChIKey: XLRKFSDSKCYZBE-HUMGBVQUSA-N
Canonical SMILES: COC(=O)CC5C(C)(C)C(=O)C4CC3=C(CCC2(C)(C3(=CC(=O)OC2(c1ccoc1))))C5(C)(C4(=O))
Standard InChI: InChI=1S/C27H30O7/c1-25(2)19(12-20(28)32-5)27(4)17-6-8-26(3)18(15(17)10-16(22(25)30)23(27)31)11-21(29)34-24(26)14-7-9-33-13-14/h7,9,11,13,16,19,24H,6,8,10,12H2,1-5H3/t16-,19-,24+,26-,27-/m1/s1
Stored Murcko scaffold: o1ccc(c1)C2O[CH]C=C3C4=C(CCC32)C5[CH]C([CH]CC5)C4

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.

COC(=O)CC1C(C)(C)C(=O)C2CC3=C(CCC4(C)C(OC(=O)C=C34)c3cocc3)C1(C)C2=O#156227

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 99.88 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 466.524 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.928; 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 · -20.8790983892377