Molecule card · MolClass #7138
131862-18-5
131862-18-5: 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
- 7138
- InChIKey
- PWAJWEKJZYNDMX-UHFFFAOYSA-N
- Canonical SMILES
- CN(C)CCNC(=O)c2ccc3ccc1cccnc1c3(n2)
- Standard InChI
- InChI=1S/C17H18N4O/c1-21(2)11-10-19-17(22)14-8-7-13-6-5-12-4-3-9-18-15(12)16(13)20-14/h3-9H,10-11H2,1-2H3,(H,19,22)
- Stored Murcko scaffold
- n1cccc2ccc3cccnc3c12
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 01170#911
- 191861-19-5#6436
- 1523100#16734
- 49648524#32689
- JFD 03909#57245
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.12 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 294.352 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.575
- 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 · 131862-18-5