Molecule card · MolClass #6150
131862-17-4
131862-17-4: 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
- 6150
- InChIKey
- LLTWZRJDWCIVIT-UHFFFAOYSA-N
- Canonical SMILES
- CN(C)CCNC(=O)c3cc1ccccc1c2cccnc23
- Standard InChI
- InChI=1S/C18H19N3O/c1-21(2)11-10-20-18(22)16-12-13-6-3-4-7-14(13)15-8-5-9-19-17(15)16/h3-9,12H,10-11H2,1-2H3,(H,20,22)
- Stored Murcko scaffold
- n1cccc2c1ccc3ccccc32
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.
- 163275-66-9#3265
- 36193-75-6#3367
- 163275-67-0#4313
- 163275-65-8#4327
- 163275-68-1#4533
- 85-02-9#6606
- 49673265#34365
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 45.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 293.364 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.649
- 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 · 131862-17-4