Molecule card · MolClass #12946
1648122
1648122: 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
- 12946
- InChIKey
- MOWSBSPBYZOYAQ-UHFFFAOYSA-N
- Canonical SMILES
- CN(C1CCc2cccc(O)c2(N1))C3CCc4cccc(O)c4(N3)
- Standard InChI
- InChI=1S/C19H15N3O2/c1-22(16-10-8-12-4-2-6-14(23)18(12)20-16)17-11-9-13-5-3-7-15(24)19(13)21-17/h2-11,23-24H,1H3
- Stored Murcko scaffold
- n1c(ccc2ccccc12)Nc3nc4ccccc4cc3
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.
- 1596939#13450
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.48 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 317.342 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.483
- 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 · 1648122