Molecule card · MolClass #16141

1907901

1907901: 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: 16141
InChIKey: WNGJFMIUNFDSRG-UHFFFAOYSA-N
Canonical SMILES: C#CCSc2nnc(CC(OC)OC)n2(c1cccc(c1)C(F)(F)F)
Standard InChI: InChI=1S/C16H16F3N3O2S/c1-4-8-25-15-21-20-13(10-14(23-2)24-3)22(15)12-7-5-6-11(9-12)16(17,18)19/h1,5-7,9,14H,8,10H2,2-3H3
Stored Murcko scaffold: n1ncn(c1)-c2ccccc2

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.

2063494#15917
856688#27199
24836247#27809
26726419#28566
24797234#30230
17410287#30624
14729763#30722
24818789#30854
24806178#32750
24821242#33159
24821961#33466
856774#36869
24822010#39561
17409857#39575
14729915#39595
14733325#39643
849088#40761
14732043#40762
4254915#41891
24822028#42333

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 74.47 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 371.379 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.463; 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 · 1907901