Molecule card · MolClass #6762

153260-27-6

153260-27-6: 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: 6762
InChIKey: OJKQGBIIPLXAIN-UHFFFAOYSA-N
Canonical SMILES: c2cnc3CCc1c(ncs1)c3(c2)
Standard InChI: InChI=1S/C10H8N2S/c1-2-7-8(11-5-1)3-4-9-10(7)12-6-13-9/h1-2,5-6H,3-4H2
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.

153260-28-7#3473
115689-52-6#7298

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: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 54.02 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 188.25 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.056; 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.

Toxicity Benchmark
Dataset #5 · 153260-27-6