Molecule card · MolClass #15436
1173743
1173743: 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
- 15436
- InChIKey
- CZYHPVJKXOPKDU-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(C)nc(n1)Nc3ncc(O)n3(c2cccc(c2)Cl)
- Standard InChI
- InChI=1S/C15H14ClN5O/c1-9-6-10(2)19-14(18-9)20-15-17-8-13(22)21(15)12-5-3-4-11(16)7-12/h3-8,22H,1-2H3,(H,17,18,19,20)
- Stored Murcko scaffold
- n1cccnc1Nc2nccn2-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.
- 4264918#33768
- 14723152#51907
- CCOc1ccc(cc1)n1c(O)cnc1Nc1nc(C)cc(C)n1#151087
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.86 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 315.758 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.953
- 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 · 1173743