Molecule card · MolClass #24901
3002-1335
3002-1335: 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
- Imported compound names
- 3002-1335Compound aggregation · compound_name
- MolClass ID
- 24901
- InChIKey
- JQXJPNSRTIEFOL-UHFFFAOYSA-N
- Canonical SMILES
- CC1CCN(CC1)c3nc(nc2ccccc23)c4ccccc4
- Standard InChI
- InChI=1S/C20H21N3/c1-15-11-13-23(14-12-15)20-17-9-5-6-10-18(17)21-19(22-20)16-7-3-2-4-8-16/h2-10,15H,11-14H2,1H3
- Stored Murcko scaffold
- n1c(nc(c2ccccc12)N3CCCCC3)-c4ccccc4
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.
- 24814288#49291
- 860534#52356
- CC1CCCCN1c1nc(nc2ccccc21)c1ccccc1O#151388
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 29.02 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 303.402 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.542
- 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.
Compound aggregation
Dataset #16 · 3002-1335