Molecule card · MolClass #5909

115688-97-6

115688-97-6: 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: 5909
InChIKey: XFJSSDHKIXXJLM-UHFFFAOYSA-N
Canonical SMILES: CN3CCC=C2C3(CCc1c2(nc(N)s1))
Standard InChI: InChI=1S/C11H15N3S/c1-14-6-2-3-7-8(14)4-5-9-10(7)13-11(12)15-9/h3,8H,2,4-6H2,1H3,(H2,12,13)
Stored Murcko scaffold: n1csc2c1C3=CCCNC3CC2

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.

153260-26-5#6936

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: 70.39 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 221.323 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.164; 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 · 115688-97-6