Molecule card · MolClass #17903
1261424
1261424: 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
- 17903
- InChIKey
- MUXNWAIPHZVGMY-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)OC(OC(C)=O)c1cn(C(C)=O)c2NCCNc12
- Standard InChI
- InChI=1S/C13H13N3O5/c1-7(17)16-6-10(11-12(16)15-5-4-14-11)13(20-8(2)18)21-9(3)19/h4-6,13H,1-3H3
- Stored Murcko scaffold
- n1ccnc2[nH]ccc12
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.
- 844533#28681
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 100.38 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 291.26 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.425
- 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 · 1261424