Molecule card · MolClass #15758
3120774
3120774: 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
- 15758
- InChIKey
- NWIZRZWRCMVLDT-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1(NC(=O)CC(C)(C)C))c2cn3cccnc3(n2)
- Standard InChI
- InChI=1S/C19H22N4O/c1-13-6-7-14(10-15(13)21-17(24)11-19(2,3)4)16-12-23-9-5-8-20-18(23)22-16/h5-10,12H,11H2,1-4H3,(H,21,24)
- Stored Murcko scaffold
- n1cccn2cc(nc12)-c3ccccc3
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.
- 26667273#27411
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 322.405 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.446
- 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 · 3120774