Molecule card · MolClass #16966
1780843
1780843: 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
- 16966
- InChIKey
- QFRGPFBWNWFFMP-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)Oc1ccc2NC(OC(=O)c2(c1))c3ccc(c(C)c3)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C17H12N2O6/c1-9-7-11(3-6-15(9)19(22)23)16-18-14-5-4-12(24-10(2)20)8-13(14)17(21)25-16/h3-8H,1-2H3
- Stored Murcko scaffold
- N1=C(O[CH]c2ccccc12)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.
- 1014454#11303
- 43#18563
- 47202504#32938
- 47201841#32997
- COc1cc2N=C(OC(=O)c2cc1OC)c1cccc(C)c1#151199
- Clc1cccc(c1)C1OC(=O)c2ccccc2N=1#152177
- Fc1cccc(c1)C1OC(=O)c2ccccc2N=1#152535
- COc1cc2N=C(OC(=O)c2cc1OC)c1ccc(Br)cc1#152548
- Cc1cccc2N=C(OC(=O)c12)c1ccccc1#154527
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 86.51 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 340.288 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.804
- 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 · 1780843