Molecule card · MolClass #5199
145438-97-7
145438-97-7: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 5199
- InChIKey
- GMZOUDFUPHOZBW-UHFFFAOYSA-N
- Canonical SMILES
- Cn1cnc(c1(C(=O)N(C)N=O))N(C)N=O
- Standard InChI
- InChI=1S/C7H10N6O3/c1-11-4-8-6(12(2)9-15)5(11)7(14)13(3)10-16/h4H,1-3H3
- Stored Murcko scaffold
- n1cc[nH]c1
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 00758#169
- LOPAC 00104#247
- LOPAC 00117#510
- LOPAC 00118#537
- LOPAC 00943#545
- LOPAC 00969#551
- LOPAC 00119#559
- LOPAC 00125#584
- LOPAC 00150#689
- LOPAC 01069#761
- LOPAC 01284#1170
- cimetidine#1270
- Cimetidine#1307
- Tinidazole#1361
- Metronidazole#1477
- Ornidazole#1581
- Carcinine#1640
- Dacarbazine#1759
- Methimazole#1813
- Etanidazole#1841
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 100.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 226.193 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.558
- 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.
Toxicity Benchmark
Dataset #5 · 145438-97-7
Ames Categorization
Dataset #6 · 145438-97-7