Molecule card · MolClass #16688
1908905
1908905: 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
- 16688
- InChIKey
- FASOCZSPMSSTIX-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc1cccn1C2NCC(CC2Cl)C(F)(F)F)N3CCOCC3
- Standard InChI
- InChI=1S/C15H14ClF3N4O2/c16-11-8-10(15(17,18)19)9-20-13(11)23-3-1-2-12(23)21-14(24)22-4-6-25-7-5-22/h1-3,8-9H,4-7H2,(H,21,24)
- Stored Murcko scaffold
- n1ccccc1-n2cccc2N[CH]N3CCOCC3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59.39 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 374.746 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.5
- 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 · 1908905