Molecule card · MolClass #16295
1648963
1648963: 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
- 16295
- InChIKey
- WZIJZEJPGXTRIN-UHFFFAOYSA-N
- Canonical SMILES
- CCC(=O)c3ccccc3(NN1c2ccccc2(C(=O)C1(C)(OC)))
- Standard InChI
- InChI=1S/C19H20N2O3/c1-4-17(22)13-9-5-7-11-15(13)20-21-16-12-8-6-10-14(16)18(23)19(21,2)24-3/h5-12,20H,4H2,1-3H3
- Stored Murcko scaffold
- c1ccc(cc1)NN2c3ccccc3[CH]C2
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.64 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 324.374 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.334
- 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 · 1648963