Molecule card · MolClass #23912

ZINC02560409

ZINC02560409: 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: ZINC02560409Metabolite Likeness · compound_name
MolClass ID: 23912
InChIKey: YYWZKGZIIKPPJZ-WEDXCCLWSA-N
Canonical SMILES: CC2(C)(C1CCC(C)(O)C2(C1))
Standard InChI: InChI=1S/C10H18O/c1-9(2)7-4-5-10(3,11)8(9)6-7/h7-8,11H,4-6H2,1-3H3/t7-,8+,10+/m1/s1
Stored Murcko scaffold: C1CC2CC(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.

473-55-2#7187
CC1(C)C2(Cl)C(Cl)C(Cl)C(Cl)(C(Cl)Cl)C1(Cl)C2Cl#156344

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: 154.25 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.756; 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 · ZINC02560409