Molecule card · MolClass #14503
3573012
3573012: 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
- 14503
- InChIKey
- HLISBVJHPRHCTA-UHFFFAOYSA-N
- Canonical SMILES
- Cn3cc(C=Cc1cc[n+](CCCCCCN)cc1)c2ccccc23
- Standard InChI
- InChI=1S/C22H28N3/c1-24-18-20(21-8-4-5-9-22(21)24)11-10-19-12-16-25(17-13-19)15-7-3-2-6-14-23/h4-5,8-13,16-18H,2-3,6-7,14-15,23H2,1H3/q+1
- Stored Murcko scaffold
- c1ccc2c(C=Cc3cc[nH+]cc3)c[nH]c2c1
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
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 34.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 334.479 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.695
- 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 · 3573012