Structure of molecule 2589

Molecule card · MolClass #2589

115217-02-2

115217-02-2: 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
2589
InChIKey
BBOUFHMHCBZYJJ-UHFFFAOYSA-N
Canonical SMILES
CCC=2c3ccc(O)cc3(C(C)C=2(c1ccc(O)cc1))
Standard InChI
InChI=1S/C18H18O2/c1-3-15-16-9-8-14(20)10-17(16)11(2)18(15)12-4-6-13(19)7-5-12/h4-11,19-20H,3H2,1-2H3
Stored Murcko scaffold
c1ccc(cc1)C2=Cc3ccccc3C2

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
2
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
40.46 Ų
CDK 2.12 · 2026-08-19
Molecular weight
266.335 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.024
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 · 115217-02-2