Molecule card · MolClass #15976
2069938
2069938: 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
- 15976
- InChIKey
- PPMVISOQNOLGFY-UHFFFAOYSA-N
- Canonical SMILES
- O=C1c3cccnc3(Oc2ccc(cc12)[N+](=O)[O-])
- Standard InChI
- InChI=1S/C12H6N2O4/c15-11-8-2-1-5-13-12(8)18-10-4-3-7(14(16)17)6-9(10)11/h1-6H
- Stored Murcko scaffold
- n1cccc2[CH]c3ccccc3Oc12
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 73.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 242.188 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.403
- 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 · 2069938