Molecule card · MolClass #14521
3573244
3573244: 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
- 14521
- InChIKey
- AIMHKEYZGAJNGV-ONEGZZNKSA-N
- Canonical SMILES
- CC(C)c2ccc(C=Cc1cc[n+](CCN)cc1)cc2
- Standard InChI
- InChI=1S/C18H23N2/c1-15(2)18-7-5-16(6-8-18)3-4-17-9-12-20(13-10-17)14-11-19/h3-10,12-13,15H,11,14,19H2,1-2H3/q+1/b4-3+
- Stored Murcko scaffold
- c1ccc(cc1)C=Cc2cc[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
- 1
- 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
- 29.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 267.389 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.504
- 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.
Auto-fluorescence Prediction
Dataset #13 · 3573244