Molecule card · MolClass #7704
122367-97-9
122367-97-9: 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
- 7704
- InChIKey
- PQBURNFCYKPOGL-XHBKTUGNSA-N
- Canonical SMILES
- CC2CC1c5cc(cc4c5(c(CC1N(C)C2)cn4(CC3CC3)))Br
- Standard InChI
- InChI=1S/C20H25BrN2/c1-12-5-16-17-7-15(21)8-19-20(17)14(6-18(16)22(2)9-12)11-23(19)10-13-3-4-13/h7-8,11-13,16,18H,3-6,9-10H2,1-2H3/t12-,16-,18-/m1/s1
- Stored Murcko scaffold
- c1cc2c3c(cn2CC4CC4)CC5NCCCC5c3c1
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.
- 122367-97-9#2777
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- 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
- 8.17 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 373.33 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.681
- 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.
Ames Categorization
Dataset #6 · 122367-97-9