Molecule card · MolClass #18087

2070411

2070411: 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: 18087
InChIKey: HXQAAZYGQGMZSJ-UHFFFAOYSA-N
Canonical SMILES: O=S(=O)(OC1CNCC(C1)Cl)c2cc(cc(c2)Cl)Cl
Standard InChI: InChI=1S/C11H6Cl3NO3S/c12-7-1-8(13)4-11(3-7)19(16,17)18-10-2-9(14)5-15-6-10/h1-6H
Stored Murcko scaffold: n1cccc(OSc2ccccc2)c1

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.

[O-][N+](=O)c1nc(C)ccc1OS(=O)(=O)c1ccc(Cl)cc1#154286

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 64.64 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 338.596 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.764; 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.

Auto-fluorescence Prediction
Dataset #13 · 2070411