Molecule card · MolClass #8904
33089-61-1
33089-61-1: 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
- 8904
- InChIKey
- LUMBHSDCYKOVHN-KVDUHBSMSA-N
- Canonical SMILES
- Cc2ccc(N=CN=CN(C)c1ccc(C)cc1(C))c(C)c2
- Standard InChI
- InChI=1S/C19H23N3/c1-14-6-8-18(16(3)10-14)21-12-20-13-22(5)19-9-7-15(2)11-17(19)4/h6-13H,1-5H3/b20-13+,21-12+
- Stored Murcko scaffold
- N(C=Nc1ccccc1)=CNc2ccccc2
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.
- 33089-61-1#5525
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 27.96 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 293.407 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.264
- 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 · 33089-61-1