Molecule card · MolClass #14522
3573254
3573254: 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
- 14522
- InChIKey
- GJUFDVNRXOLGHN-WUKNDPDISA-N
- Canonical SMILES
- NCCCCCC[n+]5ccccc5(C=Cc1cc4cccc3ccc2cccc1C2C34)
- Standard InChI
- InChI=1S/C29H31N2/c30-18-4-1-2-5-19-31-20-6-3-12-26(31)17-16-24-21-25-11-7-9-22-14-15-23-10-8-13-27(24)29(23)28(22)25/h3,6-17,20-21,28-29H,1-2,4-5,18-19,30H2/q+1/b17-16+
- Stored Murcko scaffold
- c1ccc(C=Cc2cc3cccc4ccc5cccc2C5C43)[nH+]c1
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.
- 3573402#14530
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
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 29.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 407.571 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 7.154
- 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 · 3573254