Molecule card · MolClass #11725
3214560
3214560: 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
- 11725
- InChIKey
- JBYOKMADNFOMEM-FYJGNVAPSA-N
- Canonical SMILES
- Oc2ccc(O)c(C=NNC(=O)CCCCCC(=O)Nc1ccccc1(O))c2
- Standard InChI
- InChI=1S/C20H23N3O5/c24-15-10-11-17(25)14(12-15)13-21-23-20(28)9-3-1-2-8-19(27)22-16-6-4-5-7-18(16)26/h4-7,10-13,24-26H,1-3,8-9H2,(H,22,27)(H,23,28)/b21-13+
- 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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 5
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 11
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 131.25 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 385.414 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.688
- 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 · 3214560