Molecule card · MolClass #24498
0073-0061
0073-0061: 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
- Imported compound names
- 0073-0061Compound aggregation · compound_name
- MolClass ID
- 24498
- InChIKey
- BBVSHQVJVVQWPK-UHFFFAOYSA-N
- Canonical SMILES
- CCC2(CC)(C(C)=[N+](C)c1ccccc12)
- Standard InChI
- InChI=1S/C14H20N/c1-5-14(6-2)11(3)15(4)13-10-8-7-9-12(13)14/h7-10H,5-6H2,1-4H3/q+1
- Stored Murcko scaffold
- c1ccc2c(c1)[NH+]=CC2
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
- 0
- 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
- 3.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 202.316 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.536
- 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.
Compound aggregation
Dataset #16 · 0073-0061