Molecule card · MolClass #15378

2065945

2065945: 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: 15378
InChIKey: WSKZIOOKXKQCSS-MKMNVTDBSA-N
Canonical SMILES: CC(C)(C)C(=O)Nc2nnc(N=Cc1ccc(Br)s1)s2
Standard InChI: InChI=1S/C12H13BrN4OS2/c1-12(2,3)9(18)15-11-17-16-10(20-11)14-6-7-4-5-8(13)19-7/h4-6H,1-3H3,(H,15,17,18)/b14-6+
Stored Murcko scaffold: n1nc(N=Cc2sccc2)sc1

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 123.72 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 373.294 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.432; 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 · 2065945