Molecule card · MolClass #16197
1909530
1909530: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 16197
- InChIKey
- GHRWOOWATMATRL-UHFFFAOYSA-N
- Canonical SMILES
- FC(F)(F)c3cc(c4ccc2nnc(c1ccccc1)n2c4(n3))C(F)(F)F
- Standard InChI
- InChI=1S/C17H8F6N4/c18-16(19,20)11-8-12(17(21,22)23)24-15-10(11)6-7-13-25-26-14(27(13)15)9-4-2-1-3-5-9/h1-8H
- Stored Murcko scaffold
- n1nc(-c2ccccc2)n3c1ccc4cccnc43
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
- 0
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 43.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 382.263 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 7.097
- 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 · 1909530