Molecule card · MolClass #5896

141890-75-7

141890-75-7: 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: 5896
InChIKey: BMHGKKHBROMCAS-UHFFFAOYSA-N
Canonical SMILES: Nc2nc1c3cccnc3(ccc1s2)
Standard InChI: InChI=1S/C10H7N3S/c11-10-13-9-6-2-1-5-12-7(6)3-4-8(9)14-10/h1-5H,(H2,11,13)
Stored Murcko scaffold: n1cccc2c1ccc3scnc32

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: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 80.04 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 201.249 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.217; 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.

Toxicity Benchmark
Dataset #5 · 141890-75-7