Molecule card · MolClass #17667
1011033
1011033: 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
- 17667
- InChIKey
- PSXTUQVQRMXQNR-UHFFFAOYSA-N
- Canonical SMILES
- CC1NC(N)C(NC1(C))C(=O)O
- Standard InChI
- InChI=1S/C7H9N3O2/c1-3-4(2)10-6(8)5(9-3)7(11)12/h1-2H3,(H2,8,10)(H,11,12)
- Stored Murcko scaffold
- n1ccncc1
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.
- LOPAC 00657#19
- LOPAC 00665#66
- LOPAC 00671#73
- LOPAC 00165#104
- LOPAC 01152#936
- 2-Chloropyrazine#1899
- 108-50-9#3261
- 290-37-9#3786
- 13925-00-3#3902
- 35250-53-4#4720
- 5910-89-4#6102
- 123-32-0#6229
- 109-08-0#7190
- 14667-55-1#8078
- 1000021#15992
- 24820331#27097
- 22413936#28557
- 24821519#28684
- 24819102#39770
- Cl.NC(=N)NC(=O)c1nc(Cl)c(N)nc1N#153659
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- 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
- 89.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 167.166 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.442
- 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 · 1011033