Molecule card · MolClass #15152

1972192

1972192: 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: 15152
InChIKey: WLYUIWZVNWCBOK-UHFFFAOYSA-N
Canonical SMILES: CC1CCc5c(C1)sc(NC(=O)c2cc3nc(cc(n3(n2))C(F)(F)F)c4ccco4)c5(C(N)=O)
Standard InChI: InChI=1S/C22H18F3N5O3S/c1-10-4-5-11-15(7-10)34-21(18(11)19(26)31)28-20(32)13-9-17-27-12(14-3-2-6-33-14)8-16(22(23,24)25)30(17)29-13/h2-3,6,8-10H,4-5,7H2,1H3,(H2,26,31)(H,28,32)
Stored Murcko scaffold: n1c(ccn2nc([CH]Nc3sc4c(c3)CCCC4)cc12)-c5occc5

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 143.76 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 489.472 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.393; 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 · 1972192