Molecule card · MolClass #24525
3853-0076
3853-0076: 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
- Imported compound names
- 3853-0076Compound aggregation · compound_name
- MolClass ID
- 24525
- InChIKey
- AOVOENZIRZQLEG-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc4c(c1)N(C)C(=Cc3[n+](CCCS(=O)(=O)[O-])c2ccccc2s3)S4
- Standard InChI
- InChI=1S/C20H20N2O4S3/c1-21-16-12-14(26-2)8-9-18(16)27-19(21)13-20-22(10-5-11-29(23,24)25)15-6-3-4-7-17(15)28-20/h3-4,6-9,12-13H,5,10-11H2,1-2H3
- Stored Murcko scaffold
- S1C(=Cc2sc3ccccc3[nH+]2)Nc4ccccc14
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 135.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 448.583 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.345
- 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.
Compound aggregation
Dataset #16 · 3853-0076