Molecule card · MolClass #16386

1910236

1910236: 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: 16386
InChIKey: GFSPWXQGVZJYSG-UHFFFAOYSA-N
Canonical SMILES: COc2cc3ncnc(NCc1ccccc1C(F)(F)F)c3(cc2(OC))
Standard InChI: InChI=1S/C18H16F3N3O2/c1-25-15-7-12-14(8-16(15)26-2)23-10-24-17(12)22-9-11-5-3-4-6-13(11)18(19,20)21/h3-8,10H,9H2,1-2H3,(H,22,23,24)
Stored Murcko scaffold: n1cnc(NCc2ccccc2)c3ccccc13

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: 1; 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: 56.27 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 363.334 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.664; 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 · 1910236