Molecule card · MolClass #3545

5634-39-9

5634-39-9: 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: 3545
InChIKey: YPSNTKGTKXXRGU-UHFFFAOYSA-N
Canonical SMILES: OCC1COC(CCI)O1
Standard InChI: InChI=1S/C6H11IO3/c7-2-1-6-9-4-5(3-8)10-6/h5-6,8H,1-4H2
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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 38.69 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 258.054 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.783; 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 · 5634-39-9