Molecule card · MolClass #23914

ZINC16917978

ZINC16917978: 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: ZINC16917978Metabolite Likeness · compound_name
MolClass ID: 23914
InChIKey: GKVQKZCWVOOFCZ-KJHGZKAQSA-N
Canonical SMILES: CC(O)C2(C)(CCC=1C3CCC4(C)(CC(O)CCC4(C)(C3(CCC=12))))
Standard InChI: InChI=1S/C22H36O2/c1-14(23)21(3)11-9-16-17-8-10-20(2)13-15(24)7-12-22(20,4)19(17)6-5-18(16)21/h14-15,17,19,23-24H,5-13H2,1-4H3/t14-,15+,17-,19-,20+,21-,22+/m1/s1
Stored Murcko scaffold: C12=C(CCC1)C3CCC4CCCCC4C3CC2

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: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 40.46 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 332.521 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.981; 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 · ZINC16917978