Molecule card · MolClass #15437
205
205: 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
- 15437
- InChIKey
- SMCLMIIQNWUTHU-ZCFIWIBFSA-N
- Canonical SMILES
- CC2=C(N)C(=O)c3c(COC(N)=O)c1CC(N)Cn1c3(C2(=O))
- Standard InChI
- InChI=1S/C14H16N4O4/c1-5-10(16)13(20)9-7(4-22-14(17)21)8-2-6(15)3-18(8)11(9)12(5)19/h6H,2-4,15-16H2,1H3,(H2,17,21)/t6-/m1/s1
- Stored Murcko scaffold
- c1ccc2c(c1)cc3n2CCC3
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.
- 844172#38866
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 143.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 304.302 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -2.378
- 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 · 205