Molecule card · MolClass #17945

3043424

3043424: 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: 17945
InChIKey: RXAAOOFMEIEACF-UHFFFAOYSA-N
Canonical SMILES: CC(C)CNC(=O)C1=CC(=NS(=O)(=O)N1(C))c2cccs2
Standard InChI: InChI=1S/C13H17N3O3S2/c1-9(2)8-14-13(17)11-7-10(12-5-4-6-20-12)15-21(18,19)16(11)3/h4-7,9H,8H2,1-3H3,(H,14,17)
Stored Murcko scaffold: N=1SNC=CC1c2sccc2

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: 6; 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: 115.46 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 327.425 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.94; 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 · 3043424