Molecule card · MolClass #18312
1911609
1911609: 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
- 18312
- InChIKey
- RZHQYJAXGRLEEN-UHFFFAOYSA-N
- Canonical SMILES
- N#Cc2cnn(c1ccccc1)c2C(F)(F)F
- Standard InChI
- InChI=1S/C11H6F3N3/c12-11(13,14)10-8(6-15)7-16-17(10)9-4-2-1-3-5-9/h1-5,7H
- Stored Murcko scaffold
- n1cccn1-c2ccccc2
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- 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
- 41.61 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 237.181 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.493
- 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 · 1911609