Structure of molecule 9035

Molecule card · MolClass #9035

60-57-1

60-57-1: 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
9035
InChIKey
DFBKLUNHFCTMDC-MZMCPKSGSA-N
Canonical SMILES
C1C2C5OC5(C1C3C2C4(C(=C(C3(C4(Cl)Cl)Cl)Cl)Cl)Cl)
Standard InChI
InChI=1S/C12H8Cl6O/c13-8-9(14)11(16)5-3-1-2(6-7(3)19-6)4(5)10(8,15)12(11,17)18/h2-7H,1H2/t2-,3+,4-,5?,6+,7-,10+,11-/m0/s1
Stored Murcko scaffold
O1C2C1C3CC2C4C5C=CC(C5)C34

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
0
CDK 2.12 · 2026-08-19
Topological polar surface area
12.53 Ų
CDK 2.12 · 2026-08-19
Molecular weight
380.909 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.005
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.

  • Ames Categorization

    Dataset #6 · 60-57-1