Molecule card · MolClass #16132
1913975
1913975: 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
- 16132
- InChIKey
- CPCXVNGEMJXITC-UHFFFAOYSA-N
- Canonical SMILES
- Cc3nn(c1ccccc1)c(O)c3(N=Nc2ccccc2(C(=O)O))
- Standard InChI
- InChI=1S/C17H14N4O3/c1-11-15(16(22)21(20-11)12-7-3-2-4-8-12)19-18-14-10-6-5-9-13(14)17(23)24/h2-10,22H,1H3,(H,23,24)
- Stored Murcko scaffold
- N(=Nc1cnn(c1)-c2ccccc2)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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 100.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 322.319 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.376
- 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 · 1913975