Molecule card · MolClass #15815
1920197
1920197: 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
- 15815
- InChIKey
- RRROEJCGBTXLGK-UHFFFAOYSA-N
- Canonical SMILES
- CC1CC(C)N(CC(=O)O)C(=O)N1
- Standard InChI
- InChI=1S/C8H10N2O3/c1-5-3-6(2)10(4-7(11)12)8(13)9-5/h3H,4H2,1-2H3,(H,11,12)
- Stored Murcko scaffold
- N1=CC=CN[CH]1
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.
- Flucytosine#1970
- HMDB00630#23938
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- 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
- 54.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 182.177 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -3.125
- 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 · 1920197