Molecule card · MolClass #13233
1918675
1918675: 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
- 13233
- InChIKey
- OAZNGXKBKDXAIZ-UHFFFAOYSA-N
- Canonical SMILES
- CCCCCCN2c3ccccc3(C(=N)C1CCCC12)
- Standard InChI
- InChI=1S/C18H24N2/c1-2-3-4-7-13-20-16-11-6-5-9-14(16)18(19)15-10-8-12-17(15)20/h5-6,9,11,19H,2-4,7-8,10,12-13H2,1H3
- Stored Murcko scaffold
- c1ccc2NC3=C([CH]c2c1)CCC3
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.
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
- 23.85 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 268.397 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.139
- 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 · 1918675