Molecule card · MolClass #16646

2067739

2067739: 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: 16646
InChIKey: XAAXVOUTPRTCRO-UHFFFAOYSA-N
Canonical SMILES: CC1CC(C)C(C#N)C(N1)SCC(=O)Nc2nccs2
Standard InChI: InChI=1S/C13H12N4OS2/c1-8-5-9(2)16-12(10(8)6-14)20-7-11(18)17-13-15-3-4-19-13/h3-5H,7H2,1-2H3,(H,15,17,18)
Stored Murcko scaffold: n1ccccc1SC[CH]Nc2nccs2

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 132.21 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 304.393 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.557; 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 · 2067739