Molecule card · MolClass #15511
1690113
1690113: 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
- 15511
- InChIKey
- WEHDBKSIMGZNAY-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)c1cc(cc(c1)C(=O)OC)Nc4ncnc3c4(cnn3(c2ccc(C)cc2(C)))
- Standard InChI
- InChI=1S/C23H21N5O4/c1-13-5-6-19(14(2)7-13)28-21-18(11-26-28)20(24-12-25-21)27-17-9-15(22(29)31-3)8-16(10-17)23(30)32-4/h5-12H,1-4H3,(H,24,25,27)
- 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
- 1318943#15035
- 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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 108.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 431.445 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.393
- 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 · 1690113