Molecule card · MolClass #13079
1917822
1917822: 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
- 13079
- InChIKey
- DXEPOHWWGHUDOM-XKZIYDEJSA-N
- Canonical SMILES
- COc1ccc(cc1)OCC(=O)NN=Cc3c(ccc2ccccc23)OC
- Standard InChI
- InChI=1S/C21H20N2O4/c1-25-16-8-10-17(11-9-16)27-14-21(24)23-22-13-19-18-6-4-3-5-15(18)7-12-20(19)26-2/h3-13H,14H2,1-2H3,(H,23,24)/b22-13-
- Stored Murcko scaffold
- N(=Cc1cccc2ccccc12)N[CH]COc3ccccc3
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.
- 1917974#13100
- 1918119#13118
- 1919098#13292
- Clc1cccc(OCC(=O)NN=Cc2cccc3ccccc32)c1#152391
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 364.395 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.636
- 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 · 1917822