Molecule card · MolClass #13199
1641277
1641277: 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
- 13199
- InChIKey
- DWKWRNZWSVKZOZ-UHFFFAOYSA-N
- Canonical SMILES
- CN2c3ccccc3(C(=N)C1CCCC12)
- Standard InChI
- InChI=1S/C13H14N2/c1-15-11-7-3-2-5-9(11)13(14)10-6-4-8-12(10)15/h2-3,5,7,14H,4,6,8H2,1H3
- Stored Murcko scaffold
- c1ccc2NC3=C([CH]c2c1)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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 23.85 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 198.264 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.329
- 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 · 1641277