Molecule card · MolClass #13217
1918628
1918628: 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
- 13217
- InChIKey
- PDWYGSIQQXWDBM-UHFFFAOYSA-N
- Canonical SMILES
- CN2CCCC1C(N)c3cc(ccc3(NC12))Cl
- Standard InChI
- InChI=1S/C13H14ClN3/c1-17-6-2-3-9-12(15)10-7-8(14)4-5-11(10)16-13(9)17/h4-5,7H,2-3,6H2,1H3,(H2,15,16)
- Stored Murcko scaffold
- n1c2ccccc2cc3c1NCCC3
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.
- 1419299#13097
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
- 42.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 247.724 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.343
- 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 · 1918628