Molecule card · MolClass #15517

1517623

1517623: 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: 15517
InChIKey: ILTJBWKQAIWNLU-UHFFFAOYSA-N
Canonical SMILES: N#Cc2c1CCCCc1sc2n3cccc3
Standard InChI: InChI=1S/C13H12N2S/c14-9-11-10-5-1-2-6-12(10)16-13(11)15-7-3-4-8-15/h3-4,7-8H,1-2,5-6H2
Stored Murcko scaffold: s1c(cc2c1CCCC2)-n3cccc3

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.

7973736#45707
GK 03299#80963

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 56.96 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 228.314 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.739; 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 · 1517623