Molecule card · MolClass #15005
1983120
1983120: 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
- 15005
- InChIKey
- XJSFANPLCWXPHP-UHFFFAOYSA-N
- Canonical SMILES
- CC1=NN(C(N)=O)C2(O)(CC3C(C12)C3(C)(C))
- Standard InChI
- InChI=1S/C11H17N3O2/c1-5-7-8-6(10(8,2)3)4-11(7,16)14(13-5)9(12)15/h6-8,16H,4H2,1-3H3,(H2,12,15)
- Stored Murcko scaffold
- N=1[N]C2CC3CC3C2C1
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 78.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 223.272 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.652
- 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 · 1983120