Molecule card · MolClass #15035
1318943
1318943: 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
- 15035
- InChIKey
- JDHAGRZNFXBXKP-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)n3ncc2c(ncnc23)Nc4ccc(cc4)Br
- Standard InChI
- InChI=1S/C18H14BrN5O/c1-25-15-8-6-14(7-9-15)24-18-16(10-22-24)17(20-11-21-18)23-13-4-2-12(19)3-5-13/h2-11H,1H3,(H,20,21,23)
- Stored Murcko scaffold
- n1cnc2c(cnn2-c3ccccc3)c1Nc4ccccc4
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.
- 1483876#14907
- 1690113#15511
- 7971163#33814
- Brc1ccccc1Nc1ncnc2n(ncc12)c1ccccc1#151246
- Cc1cccc(Nc2ncnc3n(ncc23)c2ccc(Cl)cc2)c1#151677
- CSc1ccccc1Nc1ncnc2n(ncc12)c1ccccc1#151678
- Fc1ccc(Nc2ncnc3n(ncc23)c2ccccc2)c(F)c1#151679
- COc1ccc(cc1)n1ncc2c(Nc3ccc(F)cc3F)ncnc12#151680
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.86 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 396.241 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.266
- 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 · 1318943