Molecule card · MolClass #12993
1777130
1777130: 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
- 12993
- InChIKey
- KBBNLOHUJGSKFS-OUKQBFOZSA-N
- Canonical SMILES
- CN3c1ccccc1N(C)C3(C=Cc2ccccc2)
- Standard InChI
- InChI=1S/C17H18N2/c1-18-15-10-6-7-11-16(15)19(2)17(18)13-12-14-8-4-3-5-9-14/h3-13,17H,1-2H3/b13-12+
- Stored Murcko scaffold
- c1ccc(cc1)C=CC2Nc3ccccc3N2
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 6.48 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 250.339 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.886
- 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 · 1777130