Molecule card · MolClass #17862
1647912
1647912: 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
- 17862
- InChIKey
- SIJZQAQBCYQICX-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c1cnc2cc(nn2(c1(N)))c3ccc(cc3)Br
- Standard InChI
- InChI=1S/C15H13BrN4O2/c1-2-22-15(21)11-8-18-13-7-12(19-20(13)14(11)17)9-3-5-10(16)6-4-9/h3-8H,2,17H2,1H3
- Stored Murcko scaffold
- n1cccn2nc(cc12)-c3ccccc3
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.
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 82.51 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 361.193 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.772
- 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.
Auto-fluorescence Prediction
Dataset #13 · 1647912