Molecule card · MolClass #8426
4533-39-5
4533-39-5: 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
- 8426
- InChIKey
- YMVWGSQGCWCDGW-UHFFFAOYSA-N
- Canonical SMILES
- CN(C)CCCNc2c3ccccc3(nc1cccc(c12)[N+](=O)[O-])
- Standard InChI
- InChI=1S/C18H20N4O2/c1-21(2)12-6-11-19-18-13-7-3-4-8-14(13)20-15-9-5-10-16(17(15)18)22(23)24/h3-5,7-10H,6,11-12H2,1-2H3,(H,19,20)
- Stored Murcko scaffold
- n1c2ccccc2cc3ccccc13
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 00629#1027
- ACRISORCIN#2258
- 23043-60-9#2799
- 23043-62-1#3082
- 581-28-2#3243
- 92279-99-7#3310
- 91549-71-2#3339
- 4213-45-0#3494
- 23250-39-7#3963
- 38914-97-5#4009
- NOCAS_M10#4148
- 194479-79-3#4681
- 260-94-6#4919
- 13365-37-2#4937
- 157996-59-3#4988
- 17070-45-0#5103
- 86640-16-6#5105
- 23045-12-7#5136
- 135-49-9#5237
- 65-61-2#5242
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 324.378 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.229
- 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 · 4533-39-5