Molecule card · MolClass #17232
1921682
1921682: 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
- 17232
- InChIKey
- LQMJHALHNKMARW-UHFFFAOYSA-N
- Canonical SMILES
- CC1(C)(CC(=O)C(=C(C1)Nc2ccccc2)[N+](=O)[O-])
- Standard InChI
- InChI=1S/C14H16N2O3/c1-14(2)8-11(13(16(18)19)12(17)9-14)15-10-6-4-3-5-7-10/h3-7,15H,8-9H2,1-2H3
- Stored Murcko scaffold
- c1ccc(cc1)NC2=C[CH]CCC2
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.24 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 260.289 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.988
- 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 · 1921682