Molecule card · MolClass #17019
1911773
1911773: 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
- 17019
- InChIKey
- WEQCGUNOIZXTOQ-UHFFFAOYSA-N
- Canonical SMILES
- OC(=O)Cc1cn(c2ccccc12)C3NCC(CC3Cl)C(F)(F)F
- Standard InChI
- InChI=1S/C16H10ClF3N2O2/c17-12-6-10(16(18,19)20)7-21-15(12)22-8-9(5-14(23)24)11-3-1-2-4-13(11)22/h1-4,6-8H,5H2,(H,23,24)
- Stored Murcko scaffold
- n1ccccc1-n2ccc3ccccc32
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.12 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 354.712 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.85
- 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 · 1911773