Molecule card · MolClass #5904
51-18-3
51-18-3: 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
- 5904
- InChIKey
- IUCJMVBFZDHPDX-UHFFFAOYSA-N
- Canonical SMILES
- C1CN1c2nc(nc(n2)N3CC3)N4CC4
- Standard InChI
- InChI=1S/C9H12N6/c1-2-13(1)7-10-8(14-3-4-14)12-9(11-7)15-5-6-15/h1-6H2
- Stored Murcko scaffold
- n1c(nc(nc1N2CC2)N3CC3)N4CC4
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 47.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 204.232 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.08
- 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 · 51-18-3
Ames Categorization
Dataset #6 · 51-18-3