Molecule card · MolClass #13494
1920425
1920425: 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
- 13494
- InChIKey
- WDAWHBXZACTWTN-YDZHTSKRSA-N
- Canonical SMILES
- COc3ccc(N=Cc2c(O)ccc1ccccc12)c4NCCCc34
- Standard InChI
- InChI=1S/C21H16N2O2/c1-25-20-11-9-18(21-16(20)7-4-12-22-21)23-13-17-15-6-3-2-5-14(15)8-10-19(17)24/h2-13,24H,1H3/b23-13+
- Stored Murcko scaffold
- n1cccc2cccc(N=Cc3cccc4ccccc34)c12
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.
No other molecules currently have this stored scaffold.
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 54.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 328.365 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.311
- 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 · 1920425