Molecule card · MolClass #5765

2244-16-8

2244-16-8: 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

MolClass ID: 5765
InChIKey: ULDHMXUKGWMISQ-UHFFFAOYSA-N
Canonical SMILES: CC(=C)C1CC=C(C)C(=O)C1
Standard InChI: InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9H,1,5-6H2,2-3H3
Stored Murcko scaffold: C1=CCCC[CH]1

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.

115655-93-1#3072
78-59-1#5046
1932514#15609
1984614#15987
856405#26575
24810582#26894
26669386#27346
24783417#27706
26664820#28472
857690#33526
26658541#34774
24787063#37918
24820843#38173
857965#39013
4252236#39951
24821403#40108
14728366#40313
24805252#40828
7977378#40867
7977088#40872

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 17.07 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 150.218 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.756; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Toxicity Benchmark
Dataset #5 · 2244-16-8