Molecule card · MolClass #15633
1346719
1346719: 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
- 15633
- InChIKey
- QBLHBGSNDGMZKF-UHFFFAOYSA-N
- Canonical SMILES
- CN2C(=O)C1Nc3ccc(N)cc3(NC1N(C)C2(=O))
- Standard InChI
- InChI=1S/C12H11N5O2/c1-16-10-9(11(18)17(2)12(16)19)14-7-4-3-6(13)5-8(7)15-10/h3-5H,13H2,1-2H3
- Stored Murcko scaffold
- n1c2ccccc2nc3N[CH]N[CH]c13
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.
- LOPAC 00022#117
- 26725751#34515
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 85.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 257.249 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.286
- 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 · 1346719