Molecule card · MolClass #6368

2227-17-0

2227-17-0: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 6368
InChIKey: LWLJUMBEZJHXHV-UHFFFAOYSA-N
Canonical SMILES: C=1(C(=C(C(C=1Cl)(C2(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl
Standard InChI: InChI=1S/C10Cl10/c11-1-2(12)6(16)9(19,5(1)15)10(20)7(17)3(13)4(14)8(10)18
Stored Murcko scaffold: C=1C=CC(C1)C2C=CC=C2

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: 0; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 0 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 474.637 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.094; 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 · 2227-17-0