Molecule card · MolClass #5159

14098-44-3

14098-44-3: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 5159
InChIKey: FNEPSTUXZLEUCK-UHFFFAOYSA-N
Canonical SMILES: c1ccc2OCCOCCOCCOCCOc2(c1)
Standard InChI: InChI=1S/C14H20O5/c1-2-4-14-13(3-1)18-11-9-16-7-5-15-6-8-17-10-12-19-14/h1-4H,5-12H2
Stored Murcko scaffold: O1c2ccccc2OCCOCCOCCOCC1

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; 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: 46.15 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 268.306 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.804; 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 · 14098-44-3
Ames Categorization
Dataset #6 · 14098-44-3