Structure of molecule 16859

Molecule card · MolClass #16859

3118234

3118234: 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
16859
InChIKey
AURMOROKQGKJQN-UHFFFAOYSA-N
Canonical SMILES
CCC1CCc2nc4c(cc2(C1))c(N)c(C(=O)Nc3ccccc3C(F)(F)F)s4
Standard InChI
InChI=1S/C21H20F3N3OS/c1-2-11-7-8-15-12(9-11)10-13-17(25)18(29-20(13)27-15)19(28)26-16-6-4-3-5-14(16)21(22,23)24/h3-6,10-11H,2,7-9,25H2,1H3,(H,26,28)
Stored Murcko scaffold
n1c2sc([CH]Nc3ccccc3)cc2cc4c1CCCC4

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.

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
96.25 Ų
CDK 2.12 · 2026-08-19
Molecular weight
419.465 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.849
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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Auto-fluorescence Prediction

    Dataset #13 · 3118234