Molecule card · MolClass #18408
1969316
1969316: 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
- 18408
- InChIKey
- SHGBSXYUJWWEAQ-VQHVLOKHSA-N
- Canonical SMILES
- O=C(C=Cc1ccc(F)cc1Cl)NNC(=O)OCC2CCC=CC2
- Standard InChI
- InChI=1S/C17H18ClFN2O3/c18-15-10-14(19)8-6-13(15)7-9-16(22)20-21-17(23)24-11-12-4-2-1-3-5-12/h1-2,6-10,12H,3-5,11H2,(H,20,22)(H,21,23)/b9-7+
- Stored Murcko scaffold
- O([CH]NN[CH]C=Cc1ccccc1)CC2CC=CCC2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 352.788 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.122
- 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 · 1969316