Molecule card · MolClass #12468
1912789
1912789: 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
- 12468
- InChIKey
- WIQWLODHWXEDMJ-VAWYXSNFSA-N
- Canonical SMILES
- c1ccc(cc1)C=CC=3CC(c2ccccc2)N(N=3)c4ccc(c(c4)Cl)Cl
- Standard InChI
- InChI=1S/C23H18Cl2N2/c24-21-14-13-20(16-22(21)25)27-23(18-9-5-2-6-10-18)15-19(26-27)12-11-17-7-3-1-4-8-17/h1-14,16,23H,15H2/b12-11+
- Stored Murcko scaffold
- N1=C(C=Cc2ccccc2)CC(c3ccccc3)N1c4ccccc4
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.
- 1916681#12904
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 15.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 393.309 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.565
- 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 · 1912789