Molecule card · MolClass #15590
1925343
1925343: 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
- 15590
- InChIKey
- VQUHWQZLHDKXLR-UHFFFAOYSA-N
- Canonical SMILES
- O=C3CCCN3(Cc2ncnn2(c1ccccc1))
- Standard InChI
- InChI=1S/C13H14N4O/c18-13-7-4-8-16(13)9-12-14-10-15-17(12)11-5-2-1-3-6-11/h1-3,5-6,10H,4,7-9H2
- Stored Murcko scaffold
- n1cnn(-c2ccccc2)c1CN3[CH]CCC3
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.
- 7972018#27231
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 51.02 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 242.277 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.256
- 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 · 1925343