Molecule card · MolClass #14510
3573076
3573076: 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
- 14510
- InChIKey
- LUBWOUMVENRNMO-BQYQJAHWSA-N
- Canonical SMILES
- NCC[n+]5ccc(C=Cc1cc4cccc3ccc2cccc1C2C34)cc5
- Standard InChI
- InChI=1S/C25H23N2/c26-13-16-27-14-11-18(12-15-27)7-8-21-17-22-5-1-3-19-9-10-20-4-2-6-23(21)25(20)24(19)22/h1-12,14-15,17,24-25H,13,16,26H2/q+1/b8-7+
- 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.
- 3572872#14491
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 29.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 351.464 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.055
- 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 · 3573076