Molecule card · MolClass #17848
2062648
2062648: 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
- 17848
- InChIKey
- YDCSUFARFXTQGQ-UHFFFAOYSA-N
- Canonical SMILES
- Cc2ccc(NC(=O)COC(=O)C1CNCC(C1)Br)c(C)c2
- Standard InChI
- InChI=1S/C16H15BrN2O3/c1-10-3-4-14(11(2)5-10)19-15(20)9-22-16(21)12-6-13(17)8-18-7-12/h3-8H,9H2,1-2H3,(H,19,20)
- Stored Murcko scaffold
- n1cccc(c1)[CH]OC[CH]Nc2ccccc2
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.
- 56318329#34196
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 363.206 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.532
- 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 · 2062648