Molecule card · MolClass #14536
3573649
3573649: 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
- 14536
- InChIKey
- DRQSVLWBNODHMU-BQYQJAHWSA-N
- Canonical SMILES
- NCC[n+]3ccccc3(C=Cc1csc2c(C=O)cccc12)
- Standard InChI
- InChI=1S/C18H17N2OS/c19-9-11-20-10-2-1-5-16(20)8-7-15-13-22-18-14(12-21)4-3-6-17(15)18/h1-8,10,12-13H,9,11,19H2/q+1/b8-7+
- Stored Murcko scaffold
- s1cc(C=Cc2cccc[nH+]2)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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.21 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 309.407 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.155
- 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 · 3573649