Structure of molecule 15440

Molecule card · MolClass #15440

1912120

1912120: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID
15440
InChIKey
IAZHMIFKVQAYNG-UHFFFAOYSA-N
Canonical SMILES
Cn2nc(c1cc(NC(=O)OCC(C)(C)C)sc12)C(F)(F)F
Standard InChI
InChI=1S/C13H16F3N3O2S/c1-12(2,3)6-21-11(20)17-8-5-7-9(13(14,15)16)18-19(4)10(7)22-8/h5H,6H2,1-4H3,(H,17,20)
Stored Murcko scaffold
n1cc2ccsc2[nH]1

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
84.39 Ų
CDK 2.12 · 2026-08-19
Molecular weight
335.347 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.75
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 · 1912120