Molecule card · MolClass #5120
131862-21-0
131862-21-0: 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
- 5120
- InChIKey
- JEXMUMPNDAMQMP-UHFFFAOYSA-N
- Canonical SMILES
- CN(C)CCNC(=O)c1cccn2cc(nc12)c3ccccc3
- Standard InChI
- InChI=1S/C18H20N4O/c1-21(2)12-10-19-18(23)15-9-6-11-22-13-16(20-17(15)22)14-7-4-3-5-8-14/h3-9,11,13H,10,12H2,1-2H3,(H,19,23)
- Stored Murcko scaffold
- n1c(cn2ccccc12)-c3ccccc3
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 49.64 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 308.378 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.595
- 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 · 131862-21-0