Molecule card · MolClass #3184
166546-20-9
166546-20-9: 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
- 3184
- InChIKey
- Not recorded
- Canonical SMILES
- CN1CCN(CC1)c5ccc6[nH]c(Cc2ccc3[nH]c(nc3(c2))c4ccc(cc4)N(CCCl)CCCl)nc6(c5)
- Standard InChI
- null
- Stored Murcko scaffold
- n1c2cc(ccc2[nH]c1-c3ccccc3)Cc4nc5cc(ccc5[nH]4)N6CCNCC6
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 562.537 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.041
- 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 · 166546-20-9