Molecule card · MolClass #12613
1919228
1919228: 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
- 12613
- InChIKey
- YALIPMYQZOWTDL-UKTHLTGXSA-N
- Canonical SMILES
- CCCCCC1CCC(NC1)c2ccc(C=CC(N)=O)cc2
- Standard InChI
- InChI=1S/C19H22N2O/c1-2-3-4-5-16-8-12-18(21-14-16)17-10-6-15(7-11-17)9-13-19(20)22/h6-14H,2-5H2,1H3,(H2,20,22)/b13-9+
- Stored Murcko scaffold
- n1ccccc1-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.
View all molecules with this scaffold →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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.98 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 294.391 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.042
- 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.
Xenopus Actin Polymerization
Dataset #12 · 1919228