Molecule card · MolClass #81193
RJC 03603
RJC 03603: 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
- Imported compound names
- RJC 03603Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 81193
- InChIKey
- WRZFUOOSXMQGBT-JZJYNLBNSA-N
- Canonical SMILES
- CC2C(CC(c1ccccc1)N(C)C2c3ccccc3)=NO
- Standard InChI
- InChI=1S/C19H22N2O/c1-14-17(20-22)13-18(15-9-5-3-6-10-15)21(2)19(14)16-11-7-4-8-12-16/h3-12,14,18-19,22H,13H2,1-2H3/b20-17-
- Stored Murcko scaffold
- c1ccc(cc1)C2NC(c3ccccc3)C[CH]C2
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.
- 17401900#51197
- 14736748#51565
- CC1C(=NO)CC(c2ccccc2)N(C)C1c1ccccc1#151838
- CCCC1C(NC(CC1=NO)c1ccccc1)c1ccccc1#153489
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 35.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 294.391 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.65
- 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.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · RJC 03603