Molecule card · MolClass #16601
1049607
1049607: 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
- 16601
- InChIKey
- PXAHAMMJAMIFCL-UHFFFAOYSA-N
- Canonical SMILES
- Nc1c(ncnc1Cl)NCc2ccccc2
- Standard InChI
- InChI=1S/C11H11ClN4/c12-10-9(13)11(16-7-15-10)14-6-8-4-2-1-3-5-8/h1-5,7H,6,13H2,(H,14,15,16)
- Stored Murcko scaffold
- n1cnc(cc1)NCc2ccccc2
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
- 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
- 63.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 234.685 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.524
- 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 · 1049607