Molecule card · MolClass #12512
1913822
1913822: 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
- 12512
- InChIKey
- SNYDARUETFIMEP-HZHRSRAPSA-N
- Canonical SMILES
- O=C(NN=Cc2c3ccccc3(cc1ccccc12))Nc4ccccc4
- Standard InChI
- InChI=1S/C22H17N3O/c26-22(24-18-10-2-1-3-11-18)25-23-15-21-19-12-6-4-8-16(19)14-17-9-5-7-13-20(17)21/h1-15H,(H2,24,25,26)/b23-15+
- Stored Murcko scaffold
- N(=Cc1c2ccccc2cc3ccccc31)N[CH]Nc4ccccc4
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 53.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 339.391 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.879
- 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 · 1913822