Molecule card · MolClass #16079
1985136
1985136: 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
- 16079
- InChIKey
- BLXPCBJPFXYBKQ-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)CN3C(=O)c2ccccc2n4nncc34
- Standard InChI
- InChI=1S/C17H14N4O/c1-12-6-8-13(9-7-12)11-20-16-10-18-19-21(16)15-5-3-2-4-14(15)17(20)22/h2-10H,11H2,1H3
- Stored Murcko scaffold
- n1nn2-c3ccccc3[CH]N(c2c1)Cc4ccccc4
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 42.85 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 290.32 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.977
- 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 · 1985136