Structure of molecule 3394

Molecule card · MolClass #3394

5296-38-8

5296-38-8: 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
3394
InChIKey
DBKAISGEIQPDSR-UHFFFAOYSA-N
Canonical SMILES
c1ccc(cc1)Cc2ccc(cc2)OCC3CO3
Standard InChI
InChI=1S/C16H16O2/c1-2-4-13(5-3-1)10-14-6-8-15(9-7-14)17-11-16-12-18-16/h1-9,16H,10-12H2
Stored Murcko scaffold
O(c1ccc(cc1)Cc2ccccc2)CC3OC3

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
1
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
21.76 Ų
CDK 2.12 · 2026-08-19
Molecular weight
240.298 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.54
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 · 5296-38-8

  • Ames Categorization

    Dataset #6 · 5296-38-8