Molecule card · MolClass #23467

ZINC01391028

ZINC01391028: 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

Imported compound names: ZINC01391028Metabolite Likeness · compound_name
MolClass ID: 23467
InChIKey: CDSLZLKIARJTNZ-YRNVUSSQSA-N
Canonical SMILES: CN(C)C=C1C(=O)N(CS1(=O)(=O))c2ccc(cc2)Br
Standard InChI: InChI=1S/C12H13BrN2O3S/c1-14(2)7-11-12(16)15(8-19(11,17)18)10-5-3-9(13)4-6-10/h3-7H,8H2,1-2H3/b11-7+
Stored Murcko scaffold: S1[CH][CH]N(c2ccccc2)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.

17411206#45959
17402910#46085
17402940#47765
24824334#47835

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 66.07 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 345.213 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.629; 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.

Metabolite Likeness
Dataset #15 · ZINC01391028