Molecule card · MolClass #17072

1909911

1909911: 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: 17072
InChIKey: YVCIRWXAYDOZNO-FOWTUZBSSA-N
Canonical SMILES: O=C(ON=C2CCS(=O)(=O)c1c2(ccs1))c3ccc(cc3)Cl
Standard InChI: InChI=1S/C14H10ClNO4S2/c15-10-3-1-9(2-4-10)13(17)20-16-12-6-8-22(18,19)14-11(12)5-7-21-14/h1-5,7H,6,8H2/b16-12+
Stored Murcko scaffold: N(O[CH]c1ccccc1)=C2c3ccsc3SCC2

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.

17402477#45592
17402656#47506

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 109.42 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 355.819 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.732; 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 · 1909911