Molecule card · MolClass #17761

1916004

1916004: 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: 17761
InChIKey: KFYZYCHSHJQTPX-UHFFFAOYSA-N
Canonical SMILES: O=C(Nc1nccs1)C(F)(F)C2(F)(OC(F)(F)C(F)(F)C2(F)(F))
Standard InChI: InChI=1S/C9H3F9N2O2S/c10-5(11,3(21)20-4-19-1-2-23-4)8(16)6(12,13)7(14,15)9(17,18)22-8/h1-2H,(H,19,20,21)
Stored Murcko scaffold: n1ccsc1N[CH]CC2OCCC2

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 79.46 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 374.184 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.344; 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 · 1916004