Molecule card · MolClass #15448
3040198
3040198: 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
- 15448
- InChIKey
- SESRXEZHRUUNNG-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)n4nnnc4(Oc3cccc2CCCNc23)
- Standard InChI
- InChI=1S/C16H11N5O/c1-2-8-13(9-3-1)21-16(18-19-20-21)22-14-10-4-6-12-7-5-11-17-15(12)14/h1-11H
- Stored Murcko scaffold
- n1nc(Oc2cccc3cccnc23)n(n1)-c4ccccc4
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
- 0
- 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
- 65.72 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 289.292 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.596
- 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 · 3040198