Molecule card · MolClass #12543
1914081
1914081: 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
- 12543
- InChIKey
- GIPQXCJYTNOHGH-UHFFFAOYSA-N
- Canonical SMILES
- N=C2NCCCN2(CC(=O)c1ccc(c(c1)Cl)Cl)
- Standard InChI
- InChI=1S/C12H9Cl2N3O/c13-9-3-2-8(6-10(9)14)11(18)7-17-5-1-4-16-12(17)15/h1-6,15H,7H2
- 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.
- 1677136#12542
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
- 282.126 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.405
- 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 · 1914081