Molecule card · MolClass #23905

ZINC08952439

ZINC08952439: 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: ZINC08952439Metabolite Likeness · compound_name
MolClass ID: 23905
InChIKey: HKBANSQGUKULIJ-JBLDHEPKSA-N
Canonical SMILES: C#CC2(O)(C=C(C)C1CC2(C1(C)(C)))
Standard InChI: InChI=1S/C12H16O/c1-5-12(13)7-8(2)9-6-10(12)11(9,3)4/h1,7,9-10,13H,6H2,2-4H3/t9-,10-,12+/m0/s1
Stored Murcko scaffold: C1=CC2CC(C1)C2

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.

1845-30-3#3782
80-56-8#5867
1845-30-3#8697
80-56-8#8959
3214346#11712
26657434#31622
22411184#49957
22406175#50142

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 20.23 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 176.255 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.268; 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 · ZINC08952439