Molecule card · MolClass #15337
3043352
3043352: 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
- 15337
- InChIKey
- GIMQIMLUMJBHIT-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)Nc1cc(nc2nncn12)c3ccccc3
- Standard InChI
- InChI=1S/C14H15N5/c1-10(2)16-13-8-12(11-6-4-3-5-7-11)17-14-18-15-9-19(13)14/h3-10,16H,1-2H3
- Stored Murcko scaffold
- n1nc2nc(ccn2c1)-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.
No other molecules currently have this stored scaffold.
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.11 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 253.303 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.629
- 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 · 3043352