Molecule card · MolClass #17891
1487187
1487187: 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
- 17891
- InChIKey
- JOEKIJKNMQSLDL-UHFFFAOYSA-N
- Canonical SMILES
- CN(C(=O)COC(=O)C1CNCC(C1)Br)C2CCCCC2
- Standard InChI
- InChI=1S/C15H19BrN2O3/c1-18(13-5-3-2-4-6-13)14(19)10-21-15(20)11-7-12(16)9-17-8-11/h7-9,13H,2-6,10H2,1H3
- Stored Murcko scaffold
- n1cccc(c1)[CH]OC[CH][N]C2CCCCC2
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59.5 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 355.227 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.807
- 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 · 1487187