Molecule card · MolClass #17484
3118255
3118255: 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
- 17484
- InChIKey
- KMXYPTALDKGFEA-UHFFFAOYSA-N
- Canonical SMILES
- CCCC12(CNCC(C)(CNC1)C2(=O))
- Standard InChI
- InChI=1S/C11H20N2O/c1-3-4-11-7-12-5-10(2,9(11)14)6-13-8-11/h12-13H,3-8H2,1-2H3
- Stored Murcko scaffold
- [CH]1C2CNCC1CNC2
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.
- 4264142#30773
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 41.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 196.29 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.067
- 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.
Auto-fluorescence Prediction
Dataset #13 · 3118255