Molecule card · MolClass #16024

1911050

1911050: 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: 16024
InChIKey: ZXDFICLWNXZJTN-UHFFFAOYSA-N
Canonical SMILES: Cc3nn1c(nc(cc1C(F)(F)F)c2cccs2)c3Br
Standard InChI: InChI=1S/C12H7BrF3N3S/c1-6-10(13)11-17-7(8-3-2-4-20-8)5-9(12(14,15)16)19(11)18-6/h2-5H,1H3
Stored Murcko scaffold: n1ccc2nc(ccn12)-c3sccc3

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.

1762-0060#24623
17508318#43587

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: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 58.43 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 362.169 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.965; 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 · 1911050