Molecule card · MolClass #4296
73870-33-4
73870-33-4: 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
- 4296
- InChIKey
- PROHBUGJUQHONA-UHFFFAOYSA-N
- Canonical SMILES
- O=NN1CCSC1
- Standard InChI
- InChI=1S/C3H6N2OS/c6-4-5-1-2-7-3-5/h1-3H2
- Stored Murcko scaffold
- S1CNCC1
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.
- 504-78-9#2597
- 92134-97-9#3606
- NOCAS_M208#4104
- 34592-47-7#4195
- NOCAS_M278#4632
- 92134-94-6#6653
- 92134-95-7#6845
- 88381-44-6#7070
- 34592-47-7#7999
- 17411340#26653
- 17507016#35639
- 16952885#35871
- 851838#35894
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 57.97 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 118.159 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.357
- 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 · 73870-33-4
Ames Categorization
Dataset #6 · 73870-33-4