Molecule card · MolClass #17637
1907931
1907931: 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
- 17637
- InChIKey
- MAEYBFHJVZTTRP-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NC2CCCN(Cc1ccc(c(c1)Cl)Cl)C2(=O))OCC(F)(F)F
- Standard InChI
- InChI=1S/C15H11Cl2F3N2O3/c16-10-4-3-9(6-11(10)17)7-22-5-1-2-12(13(22)23)21-14(24)25-8-15(18,19)20/h1-6H,7-8H2,(H,21,24)
- Stored Murcko scaffold
- c1ccc(cc1)CN2[CH]C=CC=C2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 395.161 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.617
- 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 · 1907931