Molecule card · MolClass #3473

153260-28-7

153260-28-7: 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: 3473
InChIKey: SJXDYXTZYGIWNG-UHFFFAOYSA-N
Canonical SMILES: CC3(C)(Cc1ncccc1c2nc(N)sc23)
Standard InChI: InChI=1S/C12H13N3S/c1-12(2)6-8-7(4-3-5-14-8)9-10(12)16-11(13)15-9/h3-5H,6H2,1-2H3,(H2,13,15)
Stored Murcko scaffold: n1csc2c1-c3cccnc3CC2

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.

153260-27-6#6762
115689-52-6#7298

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: 231.318 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.725; 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 · 153260-28-7