Structure of molecule 3881

Molecule card · MolClass #3881

843-55-0

843-55-0: 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
3881
InChIKey
SDDLEVPIDBLVHC-UHFFFAOYSA-N
Canonical SMILES
Oc1ccc(cc1)C2(CCCCC2)c3ccc(O)cc3
Standard InChI
InChI=1S/C18H20O2/c19-16-8-4-14(5-9-16)18(12-2-1-3-13-18)15-6-10-17(20)11-7-15/h4-11,19-20H,1-3,12-13H2
Stored Murcko scaffold
c1ccc(cc1)C2(c3ccccc3)CCCCC2

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
268.351 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.889
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 · 843-55-0

  • Ames Categorization

    Dataset #6 · 843-55-0