Molecule card · MolClass #23792

ZINC31166135

ZINC31166135: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: ZINC31166135Metabolite Likeness · compound_name
MolClass ID: 23792
InChIKey: JGIOAWQQJOEUOP-FENXPSBASA-N
Canonical SMILES: CC(C)=CC(=O)OC1CCC(C)C2(C)(C(OC(=O)C(C)C)c3c(C)coc3(C(=O)C12))
Standard InChI: InChI=1S/C24H32O6/c1-12(2)10-17(25)29-16-9-8-15(6)24(7)19(16)20(26)21-18(14(5)11-28-21)22(24)30-23(27)13(3)4/h10-11,13,15-16,19,22H,8-9H2,1-7H3/t15-,16-,19+,22+,24+/m0/s1
Stored Murcko scaffold: o1ccc2c1[CH]C3CCCCC3C2

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.

No other molecules currently have this stored scaffold.

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 82.81 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 416.508 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.021; 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.

Metabolite Likeness
Dataset #15 · ZINC31166135