Molecule card · MolClass #16114
1919108
1919108: 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
- 16114
- InChIKey
- ORQQSXRWRGYETD-UHFFFAOYSA-N
- Canonical SMILES
- O=C3c1ccccc1C2Nc4ccc(cc4(OC2C3Cl))[N+](=O)[O-]
- Standard InChI
- InChI=1S/C16H7ClN2O4/c17-13-15(20)10-4-2-1-3-9(10)14-16(13)23-12-7-8(19(21)22)5-6-11(12)18-14/h1-7H
- Stored Murcko scaffold
- N=1c2ccccc2Oc3ccc4ccccc4c13
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.
- 41830-80-2#4190
- 24804466#39173
- CCN(CC)c1ccc2N=c3c(Oc2c1)cc(=O)c1ccccc13#150899
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- 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
- 60.21 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 326.691 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.549
- 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 · 1919108