Molecule card · MolClass #17749
1775119
1775119: 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
- 17749
- InChIKey
- DWNWOBJVFUNKNV-WUKNDPDISA-N
- Canonical SMILES
- Cc1cc(C)c(cc1(C))C(=C3OC(=O)c2ccccc23)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C18H15NO4/c1-10-8-12(3)15(9-11(10)2)16(19(21)22)17-13-6-4-5-7-14(13)18(20)23-17/h4-9H,1-3H3/b17-16+
- Stored Murcko scaffold
- O1[CH]c2ccccc2C1=Cc3ccccc3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.44 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 309.317 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.766
- 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 · 1775119