Molecule card · MolClass #23765

ZINC08384582

ZINC08384582: 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: ZINC08384582Metabolite Likeness · compound_name
MolClass ID: 23765
InChIKey: SSGXICUYACVZAB-NRMKIYEFSA-N
Canonical SMILES: CCCCCCC=CC(NC(=O)C(F)(F)F)C1CCCCC1
Standard InChI: InChI=1S/C17H28F3NO/c1-2-3-4-5-6-10-13-15(14-11-8-7-9-12-14)21-16(22)17(18,19)20/h10,13-15H,2-9,11-12H2,1H3,(H,21,22)/b13-10+/t15-/m1/s1
Stored Murcko scaffold: C1CCCCC1

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: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 29.1 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 319.406 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.836; 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 · ZINC08384582