Molecule card · MolClass #14985

1907936

1907936: 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: 14985
InChIKey: CWJAHKCPRQQPQF-CNHKJKLMSA-N
Canonical SMILES: ON=Cc2c(nc1n2(ccs1))SCc3cccc(c3)C(F)(F)F
Standard InChI: InChI=1S/C14H10F3N3OS2/c15-14(16,17)10-3-1-2-9(6-10)8-23-12-11(7-18-21)20-4-5-22-13(20)19-12/h1-7,21H,8H2/b18-7+
Stored Murcko scaffold: n1c(SCc2ccccc2)cn3ccsc13

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 0; 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: 103.43 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 357.377 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.976; 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 · 1907936