Molecule card · MolClass #8597

13366-73-9

13366-73-9: 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: 8597
InChIKey: LOVDWMTZZYUFMA-RQLNQBLJSA-N
Canonical SMILES: O1C2C1C3C4C2C5C3C6(C4(C(C5(C6(Cl)Cl)Cl)Cl)Cl)Cl
Standard InChI: InChI=1S/C12H8Cl6O/c13-8-9(14)3-1-4-5(2(3)7-6(1)19-7)11(9,16)12(17,18)10(4,8)15/h1-8H/t1?,2?,3?,4?,5?,6?,7?,8-,9-,10+,11+/m1/s1
Stored Murcko scaffold: O1C2C1C3C4C5CC6CC5C3C2C64

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.

No other molecules currently have this stored scaffold.

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 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 380.909 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.621; 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.

Ames Categorization
Dataset #6 · 13366-73-9