Molecule card · MolClass #17799
1988699
1988699: 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
- 17799
- InChIKey
- HTUBSSQZKJHCRB-UHFFFAOYSA-N
- Canonical SMILES
- O=C3c4cc1ccccc1n4(CNN3(Cc2ccccc2(F)))
- Standard InChI
- InChI=1S/C17H12FN3O/c18-14-7-3-1-6-13(14)10-21-17(22)16-9-12-5-2-4-8-15(12)20(16)11-19-21/h1-9,11H,10H2
- Stored Murcko scaffold
- N1=Cn2c(cc3ccccc32)[CH]N1Cc4ccccc4
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.
- 4248583#38227
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 17.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 293.296 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.269
- 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 · 1988699