Molecule card · MolClass #17249
1643537
1643537: 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
- 17249
- InChIKey
- WSXGICXFOHUKBU-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)N2N=C(C)CC2(O)(C1CCCNC1)
- Standard InChI
- InChI=1S/C12H15N3O3/c1-3-18-11(16)15-12(17,7-9(2)14-15)10-5-4-6-13-8-10/h4-6,8,17H,3,7H2,1-2H3
- Stored Murcko scaffold
- N=1[N]C(c2cnccc2)CC1
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.02 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 249.266 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.957
- 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 · 1643537