Molecule card · MolClass #11721
3213072
3213072: 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
- 11721
- InChIKey
- NSODPUPPIQUXNY-LDADJPATSA-N
- Canonical SMILES
- ONC(=O)CCCCCCC(=O)NN=Cc1ccc2OCCOc2(c1)
- Standard InChI
- InChI=1S/C17H23N3O5/c21-16(5-3-1-2-4-6-17(22)20-23)19-18-12-13-7-8-14-15(11-13)25-10-9-24-14/h7-8,11-12,23H,1-6,9-10H2,(H,19,21)(H,20,22)/b18-12+
- Stored Murcko scaffold
- O1c2ccccc2OCC1
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.
- guanoxan#1252
- 3214228#11729
- 1204217#16711
- 24827490#43552
- 17516602#47602
- 24790237#47929
- N#CC1COc2ccccc2O1#154604
- Cl.NC(=N)NC(=N)Nc1ccc2OCCOc2c1#154807
- NNC(=S)Nc1ccc2OCCOc2c1#154822
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- 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
- 109.25 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 349.382 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.337
- 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 · 3213072