Molecule card · MolClass #13292
1919098
1919098: 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
- 13292
- InChIKey
- MIVNWRADYAJNCE-DEDYPNTBSA-N
- Canonical SMILES
- O=C(COc1ccccc1)NN=Cc3cccc2ccccc23
- Standard InChI
- InChI=1S/C19H16N2O2/c22-19(14-23-17-10-2-1-3-11-17)21-20-13-16-9-6-8-15-7-4-5-12-18(15)16/h1-13H,14H2,(H,21,22)/b20-13+
- 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.
- 1917822#13079
- 1917974#13100
- 1918119#13118
- 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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 50.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 304.343 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.806
- 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 · 1919098