Molecule card · MolClass #12555
1913832
1913832: 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
- 12555
- InChIKey
- VQAHSWXKUQLJDO-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NN=C2c3ccccc3(c1ccccc12))Nc4ccccc4
- Standard InChI
- InChI=1S/C20H15N3O/c24-20(21-14-8-2-1-3-9-14)23-22-19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19/h1-13H,(H2,21,23,24)
- Stored Murcko scaffold
- N(N[CH]Nc1ccccc1)=C2c3ccccc3-c4ccccc24
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 53.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 313.353 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.259
- 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 · 1913832