Molecule card · MolClass #12847
1916017
1916017: 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
- 12847
- InChIKey
- LJQRDZHDYMOIIO-UHFFFAOYSA-N
- Canonical SMILES
- Nc1ccc(cc1)c2cnc(nc2)c3ccc(N)cc3
- Standard InChI
- InChI=1S/C16H14N4/c17-14-5-1-11(2-6-14)13-9-19-16(20-10-13)12-3-7-15(18)8-4-12/h1-10H,17-18H2
- Stored Murcko scaffold
- n1cc(cnc1-c2ccccc2)-c3ccccc3
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.
- 1437632#12960
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 77.82 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 262.31 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.722
- 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.
Xenopus Actin Polymerization
Dataset #12 · 1916017