Molecule card · MolClass #17682
3034655
3034655: 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
- 17682
- InChIKey
- QRPHENQGECKPNS-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NCCc1cn2ccccc2(n1))c3cccc(c3)C(F)(F)F
- Standard InChI
- InChI=1S/C17H14F3N3O/c18-17(19,20)13-5-3-4-12(10-13)16(24)21-8-7-14-11-23-9-2-1-6-15(23)22-14/h1-6,9-11H,7-8H2,(H,21,24)
- Stored Murcko scaffold
- n1c2ccccn2cc1CCN[CH]c3ccccc3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 46.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 333.308 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.672
- 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 · 3034655