Molecule card · MolClass #14530
3573402
3573402: 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
- 14530
- InChIKey
- SAGFFHUEGRFYMM-OUKQBFOZSA-N
- Canonical SMILES
- NCC[n+]5ccccc5(C=Cc1cc4cccc3ccc2cccc1C2C34)
- Standard InChI
- InChI=1S/C25H23N2/c26-14-16-27-15-2-1-8-22(27)13-12-20-17-21-7-3-5-18-10-11-19-6-4-9-23(20)25(19)24(18)21/h1-13,15,17,24-25H,14,16,26H2/q+1/b13-12+
- 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.
- 3573254#14522
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
- 5.722
- 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 · 3573402