Molecule card · MolClass #16644
3123125
3123125: 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
- 16644
- InChIKey
- JFUNMODMKSNYBB-UHFFFAOYSA-N
- Canonical SMILES
- CCN(CCCNc2nnc3c1ccccc1n(CC)c3(n2))c4cccc(C)c4
- Standard InChI
- InChI=1S/C23H28N6/c1-4-28(18-11-8-10-17(3)16-18)15-9-14-24-23-25-22-21(26-27-23)19-12-6-7-13-20(19)29(22)5-2/h6-8,10-13,16H,4-5,9,14-15H2,1-3H3,(H,24,25,27)
- Stored Murcko scaffold
- n1nc2c(nc1NCCCNc3ccccc3)[nH]c4ccccc24
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.87 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 388.509 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.62
- 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 · 3123125