Molecule card · MolClass #14900
3043517
3043517: 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
- 14900
- InChIKey
- JKAXYNPZPDRUIT-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)CNc3c4CCCc4(nc2nncn23)
- Standard InChI
- InChI=1S/C15H15N5/c1-2-5-11(6-3-1)9-16-14-12-7-4-8-13(12)18-15-19-17-10-20(14)15/h1-3,5-6,10,16H,4,7-9H2
- Stored Murcko scaffold
- n1nc2nc3c(c(NCc4ccccc4)n2c1)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
- 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
- 265.314 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.91
- 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 · 3043517