Molecule card · MolClass #4536

646-06-0

646-06-0: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 4536
InChIKey: WNXJIVFYUVYPPR-UHFFFAOYSA-N
Canonical SMILES: C1COCO1
Standard InChI: InChI=1S/C3H6O2/c1-2-5-3-4-1/h1-3H2
Stored Murcko scaffold: O1COCC1

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 18.46 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 74.079 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.243; 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.

Toxicity Benchmark
Dataset #5 · 646-06-0
Ames Categorization
Dataset #6 · 646-06-0