Molecule card · MolClass #14504
3573016
3573016: 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
- 14504
- InChIKey
- ZHLXSBKHSZOHNV-CMDGGOBGSA-N
- Canonical SMILES
- NCCCCCC[n+]3ccc(C=Cc1csc2c(C=O)cccc12)cc3
- Standard InChI
- InChI=1S/C22H25N2OS/c23-12-3-1-2-4-13-24-14-10-18(11-15-24)8-9-20-17-26-22-19(16-25)6-5-7-21(20)22/h5-11,14-17H,1-4,12-13,23H2/q+1/b9-8+
- Stored Murcko scaffold
- s1cc(C=Cc2cc[nH+]cc2)c3ccccc13
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.21 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 365.514 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.709
- 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 · 3573016