Molecule card · MolClass #18102
1911169
1911169: 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
- 18102
- InChIKey
- SGGZOAMFHBBQNJ-UHFFFAOYSA-N
- Canonical SMILES
- ON=C1CCN(CC1)C2NCC(CC2Cl)C(F)(F)F
- Standard InChI
- InChI=1S/C11H11ClF3N3O/c12-9-5-7(11(13,14)15)6-16-10(9)18-3-1-8(17-19)2-4-18/h5-6,19H,1-4H2
- Stored Murcko scaffold
- n1ccccc1N2CC[CH]CC2
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 48.72 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 293.673 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.295
- 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 · 1911169