Molecule card · MolClass #13007
1917454
1917454: 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
- 13007
- InChIKey
- ILSXMAUAOIZOBA-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)c4ccnc3nc2ccccc2n34
- Standard InChI
- InChI=1S/C16H11N3/c1-2-6-12(7-3-1)14-10-11-17-16-18-13-8-4-5-9-15(13)19(14)16/h1-11H
- Stored Murcko scaffold
- n1ccc(-c2ccccc2)n3c1nc4ccccc43
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.
- 26729721#29412
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 0
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 30.19 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 245.279 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.743
- 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 · 1917454