Molecule card · MolClass #14750
1709590
1709590: 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
- 14750
- InChIKey
- TWHIGVSBJZXTDM-UHFFFAOYSA-N
- Canonical SMILES
- OC(=O)CN2C(=O)NC1NC(=O)NC12
- Standard InChI
- InChI=1S/C6H8N4O4/c11-2(12)1-10-4-3(8-6(10)14)7-5(13)9-4/h3-4H,1H2,(H,8,14)(H,11,12)(H2,7,9,13)
- Stored Murcko scaffold
- [N]1[CH]NC2N[CH]NC12
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 110.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 200.152 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -4.224
- 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 · 1709590