Structure of molecule 7066

Molecule card · MolClass #7066

26306-61-6

26306-61-6: 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
7066
InChIKey
YDIXMXKRLYKJJM-UHFFFAOYSA-N
Canonical SMILES
Nc1ccc(cc1)Oc2c(cc(cc2Cl)Cl)Cl
Standard InChI
InChI=1S/C12H8Cl3NO/c13-7-5-10(14)12(11(15)6-7)17-9-3-1-8(16)2-4-9/h1-6H,16H2
Stored Murcko scaffold
O(c1ccccc1)c2ccccc2

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
1
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
35.25 Ų
CDK 2.12 · 2026-08-19
Molecular weight
288.557 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.552
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 · 26306-61-6

  • Ames Categorization

    Dataset #6 · 26306-61-6