Molecule card · MolClass #23836

ZINC16810001

ZINC16810001: 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: ZINC16810001Metabolite Likeness · compound_name
MolClass ID: 23836
InChIKey: UFFHYWRUNZLXBN-AOOOYVTPSA-N
Canonical SMILES: CC1CCCC(C)N1S(=O)(=O)CC(C)(C)C(=O)Cl
Standard InChI: InChI=1S/C12H22ClNO3S/c1-9-6-5-7-10(2)14(9)18(16,17)8-12(3,4)11(13)15/h9-10H,5-8H2,1-4H3/t9-,10+
Stored Murcko scaffold: N1CCCCC1

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; 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: 62.83 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 295.827 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.071; 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.

Metabolite Likeness
Dataset #15 · ZINC16810001