Molecule card · MolClass #17930
1918679
1918679: 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
- 17930
- InChIKey
- BAHZKFYRFQTWIV-UHFFFAOYSA-N
- Canonical SMILES
- OC(=O)C2NCCNC2(C(=O)Nc1ccccc1[N+](=O)[O-])
- Standard InChI
- InChI=1S/C12H8N4O5/c17-11(9-10(12(18)19)14-6-5-13-9)15-7-3-1-2-4-8(7)16(20)21/h1-6H,(H,15,17)(H,18,19)
- Stored Murcko scaffold
- n1ccnc(c1)[CH]Nc2ccccc2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 135.32 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 288.216 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.032
- 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 · 1918679