Molecule card · MolClass #2990
92280-01-8
92280-01-8: 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
- 2990
- InChIKey
- LLAZRXZPXNNRMC-UHFFFAOYSA-N
- Canonical SMILES
- CCN(CCCNc2c3CCCCc3(nc1ccccc12))CCCl
- Standard InChI
- InChI=1S/C20H28ClN3/c1-2-24(15-12-21)14-7-13-22-20-16-8-3-5-10-18(16)23-19-11-6-4-9-17(19)20/h3,5,8,10H,2,4,6-7,9,11-15H2,1H3,(H,22,23)
- Stored Murcko scaffold
- n1c2ccccc2cc3c1CCCC3
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 00564#89
- LOPAC 00947#526
- 3198-41-2#2594
- 24829893#32537
- 24826466#49065
- 859964#52379
- Cl.Nc1c2CCCCc2nc2ccccc12#153850
- Nc1c2ccccc2nc2CCCC(O)c12.OC(=O)C=CC(O)=O#153962
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 28.16 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 345.91 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.088
- 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 · 92280-01-8