Molecule card · MolClass #15202
1250668
1250668: 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
- 15202
- InChIKey
- NATLUQYUVYCKGK-UHFFFAOYSA-N
- Canonical SMILES
- Oc3ccc(Cn2cnc1ccccc12)c4CCCNc34
- Standard InChI
- InChI=1S/C17H13N3O/c21-16-8-7-12(13-4-3-9-18-17(13)16)10-20-11-19-14-5-1-2-6-15(14)20/h1-9,11,21H,10H2
- Stored Murcko scaffold
- n1cccc2c1cccc2Cn3cnc4ccccc43
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 50.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 275.305 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.523
- 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 · 1250668