Molecule card · MolClass #23908

ZINC06379743

ZINC06379743: 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: ZINC06379743Metabolite Likeness · compound_name
MolClass ID: 23908
InChIKey: ZPOOURAYLNTBEB-DFKWEANWSA-M
Canonical SMILES: CCCCC(C)C2C(=O)C(=O)C1CC(C)CC(C(=O)[O-])C1C2(C)(C(O)CCO)
Standard InChI: InChI=1S/C22H36O6/c1-5-6-7-13(3)17-20(26)19(25)14-10-12(2)11-15(21(27)28)18(14)22(17,4)16(24)8-9-23/h12-18,23-24H,5-11H2,1-4H3,(H,27,28)/p-1/t12-,13-,14+,15-,16+,17?,18+,22-/m0/s1
Stored Murcko scaffold: [CH]1[CH]C2CCCCC2CC1

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 114.73 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 395.511 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.581; 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 · ZINC06379743