Molecule card · MolClass #24969
C226-3341
C226-3341: 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
- Imported compound names
- C226-3341Compound aggregation · compound_name
- MolClass ID
- 24969
- InChIKey
- SMYLSWDPEYMXOH-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)NC(=O)c2noc1CCCCc12
- Standard InChI
- InChI=1S/C11H16N2O2/c1-7(2)12-11(14)10-8-5-3-4-6-9(8)15-13-10/h7H,3-6H2,1-2H3,(H,12,14)
- Stored Murcko scaffold
- n1oc2c(c1)CCCC2
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.
- 22413216#28223
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 208.257 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.02
- 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.
Compound aggregation
Dataset #16 · C226-3341