Molecule card · MolClass #15133
1932631
1932631: 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
- 15133
- InChIKey
- LNQTTXCPKUJARK-UHFFFAOYSA-N
- Canonical SMILES
- CC3(C)(Cc1ccccc1c2nnc(n23)C(F)(F)F)
- Standard InChI
- InChI=1S/C13H12F3N3/c1-12(2)7-8-5-3-4-6-9(8)10-17-18-11(19(10)12)13(14,15)16/h3-6H,7H2,1-2H3
- Stored Murcko scaffold
- n1nc2-c3ccccc3CCn2c1
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.
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 30.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 267.25 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.933
- 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 · 1932631