Molecule card · MolClass #12050
3187737
3187737: 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
- 12050
- InChIKey
- YMVNXNPARPKJQW-JOCHJYFZSA-N
- Canonical SMILES
- CC(C)=CCN(CC#Cc1ccccc1)C(CO)c2ccccc2
- Standard InChI
- InChI=1S/C22H25NO/c1-19(2)15-17-23(16-9-12-20-10-5-3-6-11-20)22(18-24)21-13-7-4-8-14-21/h3-8,10-11,13-15,22,24H,16-18H2,1-2H3/t22-/m1/s1
- Stored Murcko scaffold
- C(#CCNCc1ccccc1)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.
- 3636540#12246
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 23.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 319.441 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.334
- 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 · 3187737