Molecule card · MolClass #16325
1917336
1917336: 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
- 16325
- InChIKey
- RTMGJGJOIVCDEA-UHFFFAOYSA-N
- Canonical SMILES
- CCc1c3ccccc3(nn1c2ccccc2(C(=O)C(C)=O))
- Standard InChI
- InChI=1S/C18H16N2O2/c1-3-16-13-8-4-6-10-15(13)19-20(16)17-11-7-5-9-14(17)18(22)12(2)21/h4-11H,3H2,1-2H3
- Stored Murcko scaffold
- n1c2ccccc2cn1-c3ccccc3
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 51.96 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 292.333 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.824
- 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 · 1917336