Molecule card · MolClass #23501

ZINC13547347

ZINC13547347: 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

Imported compound names: ZINC13547347Metabolite Likeness · compound_name
MolClass ID: 23501
InChIKey: YIUGBUUADOVCKP-SKDRFNHKSA-N
Canonical SMILES: COc1ccc(cc1)C(C2(C(=O)N(C)C(=S)S2)(Br))Br
Standard InChI: InChI=1S/C12H11Br2NO2S2/c1-15-10(16)12(14,19-11(15)18)9(13)7-3-5-8(17-2)6-4-7/h3-6,9H,1-2H3/t9-,12+/m1/s1
Stored Murcko scaffold: [N]1[CH]SC([CH]1)Cc2ccccc2

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: 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: 86.93 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 425.161 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.477; 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 · ZINC13547347