Molecule card · MolClass #16538

1947873

1947873: 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: 16538
InChIKey: AZXGJDPMTISXHM-UHFFFAOYSA-N
Canonical SMILES: Cc1cc(O)nc(n1)SCC(=O)Nc2ccccc2(F)
Standard InChI: InChI=1S/C13H12FN3O2S/c1-8-6-11(18)17-13(15-8)20-7-12(19)16-10-5-3-2-4-9(10)14/h2-6H,7H2,1H3,(H,16,19)(H,15,17,18)
Stored Murcko scaffold: n1cccnc1SC[CH]Nc2ccccc2

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.

1940629#17867
4262704#45193

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 100.41 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 293.318 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.28; 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 · 1947873