Molecule card · MolClass #8545

2385-85-5

2385-85-5: 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: 8545
InChIKey: GVYLCNUFSHDAAW-DYXRAMCBSA-N
Canonical SMILES: C13(C4(C2(C5(C(C1(C2(Cl)Cl)Cl)(C3(C(C45Cl)(Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl
Standard InChI: InChI=1S/C10Cl12/c11-1-2(12)7(17)4(14)3(13,5(1,15)9(7,19)20)6(1,16)10(21,22)8(2,4)18/t1-,2+,3+,4-,5+,6-,7-,8+
Stored Murcko scaffold: C1C2C3C4CC5C3C1C5C24

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.

1034-41-9#4150
2385-85-5#7417

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 0; 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: 0 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 545.543 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.358; 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 · 2385-85-5