Molecule card · MolClass #12505
1913790
1913790: 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
- 12505
- InChIKey
- CDRSYGYIRWBMHG-SFQUDFHCSA-N
- Canonical SMILES
- COc2ccc(C(C)=NNc1ccccc1)c(c2)OC
- Standard InChI
- InChI=1S/C16H18N2O2/c1-12(17-18-13-7-5-4-6-8-13)15-10-9-14(19-2)11-16(15)20-3/h4-11,18H,1-3H3/b17-12+
- Stored Murcko scaffold
- N(=Cc1ccccc1)Nc2ccccc2
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.
View all molecules with this 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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 42.85 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 270.327 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.315
- 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 · 1913790