Molecule card · MolClass #14939
1984841
1984841: 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
- 14939
- InChIKey
- WKMZYYGTJZCIOS-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)Cn5nnc2c5(ncnc2N4CCc3ccccc34)
- Standard InChI
- InChI=1S/C19H16N6/c1-2-6-14(7-3-1)12-25-19-17(22-23-25)18(20-13-21-19)24-11-10-15-8-4-5-9-16(15)24/h1-9,13H,10-12H2
- Stored Murcko scaffold
- n1nn(c2ncnc(c12)N3c4ccccc4CC3)Cc5ccccc5
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.
- 849943#52476
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- 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
- 59.73 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 328.371 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.744
- 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 · 1984841