Molecule card · MolClass #17464

3122138

3122138: 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: 17464
InChIKey: GNZNKYVPVDISIJ-UHFFFAOYSA-N
Canonical SMILES: COc1ccc2nc4c(cc2(c1))cc(C(=O)N(C)c3cccc(c3)C(F)(F)F)s4
Standard InChI: InChI=1S/C21H15F3N2O2S/c1-26(15-5-3-4-14(11-15)21(22,23)24)20(27)18-10-13-8-12-9-16(28-2)6-7-17(12)25-19(13)29-18/h3-11H,1-2H3
Stored Murcko scaffold: [N]([CH]c1sc2nc3ccccc3cc2c1)c4ccccc4

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: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 70.67 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 416.418 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.647; 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 · 3122138