Molecule card · MolClass #18164

1910811

1910811: 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: 18164
InChIKey: XQBPMLQTBRAUGD-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)Cc2nc(cs2)C(=O)Nc3cccc(c3)C(F)(F)F
Standard InChI: InChI=1S/C19H15F3N2O2S/c1-26-15-7-5-12(6-8-15)9-17-24-16(11-27-17)18(25)23-14-4-2-3-13(10-14)19(20,21)22/h2-8,10-11H,9H2,1H3,(H,23,25)
Stored Murcko scaffold: n1c(csc1Cc2ccccc2)[CH]Nc3ccccc3

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.

24819319#49187
24819323#49188

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 79.46 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 392.397 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.423; 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 · 1910811