Molecule card · MolClass #14783
1360431
1360431: 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
- 14783
- InChIKey
- WQPPPMJFCWVMDN-UHFFFAOYSA-N
- Canonical SMILES
- Cc2nn3c1ccccc1n(C)c3(c2C(=O)NN)
- Standard InChI
- InChI=1S/C12H13N5O/c1-7-10(11(18)14-13)12-16(2)8-5-3-4-6-9(8)17(12)15-7/h3-6H,13H2,1-2H3,(H,14,18)
- Stored Murcko scaffold
- n1ccc2[nH]c3ccccc3n12
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 77.35 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 243.265 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.004
- 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 · 1360431