Molecule card · MolClass #16751

1610094

1610094: 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: 16751
InChIKey: JSLIOEMZTVJFDP-UHFFFAOYSA-N
Canonical SMILES: Cc2nc1ccccc1n2S(=O)(=O)c3cccc(c3Cl)Cl
Standard InChI: InChI=1S/C14H10Cl2N2O2S/c1-9-17-11-6-2-3-7-12(11)18(9)21(19,20)13-8-4-5-10(15)14(13)16/h2-8H,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
3025884#17935
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: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 60.34 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 341.214 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.871; 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 · 1610094