Molecule card · MolClass #13591
1921965
1921965: 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
- 13591
- InChIKey
- UTLHGWVXKFNAMM-QGMBQPNBSA-N
- Canonical SMILES
- Oc3c(C=Nc1ccc2OCCOc2(c1))cc(cc3Cl)Cl
- Standard InChI
- InChI=1S/C15H11Cl2NO3/c16-10-5-9(15(19)12(17)6-10)8-18-11-1-2-13-14(7-11)21-4-3-20-13/h1-2,5-8,19H,3-4H2/b18-8+
- Stored Murcko scaffold
- N(=Cc1ccccc1)c2ccc3OCCOc3c2
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.
- 3020489#17140
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 51.05 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 324.159 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.891
- 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 · 1921965