Molecule card · MolClass #16261

3121000

3121000: 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: 16261
InChIKey: XZKLYEYXEMGQTJ-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)n4nnc2c4(ncnc2SCC(=O)Nc3cccc(c3)C(F)(F)F)
Standard InChI: InChI=1S/C20H15F3N6O2S/c1-31-15-7-5-14(6-8-15)29-18-17(27-28-29)19(25-11-24-18)32-10-16(30)26-13-4-2-3-12(9-13)20(21,22)23/h2-9,11H,10H2,1H3,(H,26,30)
Stored Murcko scaffold: n1nn(c2ncnc(SC[CH]Nc3ccccc3)c12)-c4ccccc4

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: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 120.12 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 460.434 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.402; 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 · 3121000