Molecule card · MolClass #14491
3572872
3572872: 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
- 14491
- InChIKey
- WHGJWCIRVYIXRR-VAWYXSNFSA-N
- Canonical SMILES
- NCCCCCC[n+]5ccc(C=Cc1cc4cccc3ccc2cccc1C2C34)cc5
- Standard InChI
- InChI=1S/C29H31N2/c30-17-3-1-2-4-18-31-19-15-22(16-20-31)11-12-25-21-26-9-5-7-23-13-14-24-8-6-10-27(25)29(24)28(23)26/h5-16,19-21,28-29H,1-4,17-18,30H2/q+1/b12-11+
- Stored Murcko scaffold
- c1cc2ccc3cccc4c(C=Cc5cc[nH+]cc5)cc(c1)C2C34
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.
- 3573076#14510
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
- 7.487
- 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 · 3572872