Molecule card · MolClass #17935

3025884

3025884: 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: 17935
InChIKey: APUOVBXQJIMXQB-UHFFFAOYSA-N
Canonical SMILES: CCSc2nc1ccccc1n2S(=O)(=O)c3ccccc3
Standard InChI: InChI=1S/C15H14N2O2S2/c1-2-20-15-16-13-10-6-7-11-14(13)17(15)21(18,19)12-8-4-3-5-9-12/h3-11H,2H2,1H3
Stored Murcko scaffold: n1cn(Sc2ccccc2)c3ccccc13

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.

2252413#11107
1610094#16751
4255409#29587
14731641#31258
24789540#33088
4265795#45799
17415745#47027
7974152#47767
COc1ccc(cc1)S(=O)(=O)n1cnc2ccccc12#153481

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 85.64 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 318.417 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.768; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 3025884