Molecule card · MolClass #12542
1677136
1677136: 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
- 12542
- InChIKey
- JGDVAKKPHFIRME-UHFFFAOYSA-N
- Canonical SMILES
- N=C2NCCCN2(CC(=O)c1ccc(cc1)Cl)
- Standard InChI
- InChI=1S/C12H10ClN3O/c13-10-4-2-9(3-5-10)11(17)8-16-7-1-6-15-12(16)14/h1-7,14H,8H2
- Stored Murcko scaffold
- N1=CC=CN([CH]1)C[CH]c2ccccc2
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.
- 1914081#12543
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 40.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 247.681 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.783
- 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 · 1677136