Molecule card · MolClass #11702
3214242
3214242: 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
- 11702
- InChIKey
- JAQZGYZBDVFTQW-HYARGMPZSA-N
- Canonical SMILES
- O=C(CCCCCC(=O)Nc1ccccc1(O))NN=Cc2ccccc2Br
- Standard InChI
- InChI=1S/C20H22BrN3O3/c21-16-9-5-4-8-15(16)14-22-24-20(27)13-3-1-2-12-19(26)23-17-10-6-7-11-18(17)25/h4-11,14,25H,1-3,12-13H2,(H,23,26)(H,24,27)/b22-14+
- Stored Murcko scaffold
- N(=Cc1ccccc1)N[CH]CCCCC[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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 11
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 90.79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 432.311 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.623
- 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.
BetaCell Transdifferentiation
Dataset #11 · 3214242