Molecule card · MolClass #17401
1141872
1141872: 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
- 17401
- InChIKey
- NSPDFRLISGBBCU-UHFFFAOYSA-N
- Canonical SMILES
- CNC(=O)C12(CCC(C)(C(=O)C1)C2(C)(C))
- Standard InChI
- InChI=1S/C12H19NO2/c1-10(2)11(3)5-6-12(10,7-8(11)14)9(15)13-4/h5-7H2,1-4H3,(H,13,15)
- Stored Murcko scaffold
- [CH]1CC2CCC1C2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 46.17 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 209.285 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.662
- 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 · 1141872