Molecule card · MolClass #12103
3614396
3614396: 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
- 12103
- InChIKey
- YVODHWJFOQAXMK-JLHYYAGUSA-N
- Canonical SMILES
- ONC(=O)C=Cc1ccc(cc1)OCCCc2ccccc2
- Standard InChI
- InChI=1S/C18H19NO3/c20-18(19-21)13-10-16-8-11-17(12-9-16)22-14-4-7-15-5-2-1-3-6-15/h1-3,5-6,8-13,21H,4,7,14H2,(H,19,20)/b13-10+
- Stored Murcko scaffold
- O(c1ccccc1)CCCc2ccccc2
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.
- 1952253#11535
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.56 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 297.349 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.089
- 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 · 3614396