Molecule card · MolClass #14722
3043263
3043263: 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
- 14722
- InChIKey
- RQILUYJYVPSFHS-UHFFFAOYSA-N
- Canonical SMILES
- CCN(CC)c2c3CCCc3(nc1nncn12)
- Standard InChI
- InChI=1S/C12H17N5/c1-3-16(4-2)11-9-6-5-7-10(9)14-12-15-13-8-17(11)12/h8H,3-7H2,1-2H3
- Stored Murcko scaffold
- n1nc2nc3c(cn2c1)CCC3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 46.32 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 231.297 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.121
- 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 · 3043263