Molecule card · MolClass #2289

7-OXOCALLITRISIC ACID, METHYL ESTER

7-OXOCALLITRISIC ACID, METHYL ESTER: 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: 7-OXOCALLITRISIC ACID, METHYL ESTERCompound accumulation in C. elegans · compound_name
MolClass ID: 2289
InChIKey: URPBIQPJABGDJD-VTVVEXCCSA-N
Canonical SMILES: COC(=O)C1(C)(CCCC2(C)(c3ccc(cc3(C(=O)CC12))C(C)C))
Standard InChI: InChI=1S/C21H28O3/c1-13(2)14-7-8-16-15(11-14)17(22)12-18-20(16,3)9-6-10-21(18,4)19(23)24-5/h7-8,11,13,18H,6,9-10,12H2,1-5H3/t18?,20-,21-/m1/s1
Stored Murcko scaffold: c1ccc2c(c1)[CH]CC3CCCCC23

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)C1(C)CCCC2(C)c3ccc(C(C)C)cc3C(=O)CC12#155863

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 43.37 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 328.446 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.923; 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 · -11.0289386309688