Molecule card · MolClass #18061
1916363
1916363: 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
- 18061
- InChIKey
- XGZQXJLWXOBROY-UHFFFAOYSA-N
- Canonical SMILES
- NC1CC(N)N(C(=O)N1)c2ccc(cc2)CC(=O)O
- Standard InChI
- InChI=1S/C12H12N4O3/c13-9-6-10(14)16(12(19)15-9)8-3-1-7(2-4-8)5-11(17)18/h1-4,6H,5,14H2,(H,17,18)(H2,13,15,19)
- Stored Murcko scaffold
- N1=CC=CN([CH]1)c2ccccc2
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 106.41 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 260.249 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.042
- 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 · 1916363