Molecule card · MolClass #18273
1910499
1910499: 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
- 18273
- InChIKey
- OQCQBUYICIIZIB-CSKARUKUSA-N
- Canonical SMILES
- O=C(C=CNc1ccc(c(c1)[N+](=O)[O-])Cl)c2ccc(cc2)OCCCF
- Standard InChI
- InChI=1S/C18H16ClFN2O4/c19-16-7-4-14(12-17(16)22(24)25)21-10-8-18(23)13-2-5-15(6-3-13)26-11-1-9-20/h2-8,10,12,21H,1,9,11H2/b10-8+
- Stored Murcko scaffold
- c1ccc(cc1)[CH]C=CNc2ccccc2
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 81.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 378.783 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.276
- 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 · 1910499