Molecule card · MolClass #16993

1907850

1907850: 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: 16993
InChIKey: YDBVJSLELORBGC-UHFFFAOYSA-N
Canonical SMILES: CCSC(=O)Nc1cc2C(=O)c3ccccc3(Oc2(nc1C(F)(F)F))
Standard InChI: InChI=1S/C16H11F3N2O3S/c1-2-25-15(23)20-10-7-9-12(22)8-5-3-4-6-11(8)24-14(9)21-13(10)16(17,18)19/h3-7H,2H2,1H3,(H,20,23)
Stored Murcko scaffold: n1cccc2[CH]c3ccccc3Oc12

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.

68302-57-8#6720
2069938#15976
49665818#31978
14732835#39060
24819443#39534
24820311#41585
24819621#44087

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: 84.36 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 368.332 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.906; 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 · 1907850