Molecule card · MolClass #15771
1350736
1350736: 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
- 15771
- InChIKey
- MLXMQYGGDJLXFF-UHFFFAOYSA-N
- Canonical SMILES
- OC(=O)CCNc3c(cnc2c3(cnn2(c1ccccc1)))C(=O)O
- Standard InChI
- InChI=1S/C16H14N4O4/c21-13(22)6-7-17-14-11-9-19-20(10-4-2-1-3-5-10)15(11)18-8-12(14)16(23)24/h1-5,8-9H,6-7H2,(H,17,18)(H,21,22)(H,23,24)
- Stored Murcko scaffold
- n1cccc2cnn(-c3ccccc3)c12
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 117.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 326.307 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.152
- 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 · 1350736