Molecule card · MolClass #15646
3031679
3031679: 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
- 15646
- InChIKey
- QNQXNODUZIYYJA-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)c1cnn2CN(CNc12)Cc3ccccc3
- Standard InChI
- InChI=1S/C14H16N4O2/c1-20-14(19)12-7-16-18-10-17(9-15-13(12)18)8-11-5-3-2-4-6-11/h2-7,15H,8-10H2,1H3
- Stored Murcko scaffold
- n1ccc2NCN(Cc3ccccc3)Cn12
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59.39 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 272.303 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.693
- 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 · 3031679