Molecule card · MolClass #24476
C064-0401
C064-0401: 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
- C064-0401Compound aggregation · compound_name
- MolClass ID
- 24476
- InChIKey
- PXNBONAIODGPAD-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NCCn2cc(c1ccccc12)SCc3ccc(cc3)[N+](=O)[O-])c4cccs4
- Standard InChI
- InChI=1S/C22H19N3O3S2/c26-22(20-6-3-13-29-20)23-11-12-24-14-21(18-4-1-2-5-19(18)24)30-15-16-7-9-17(10-8-16)25(27)28/h1-10,13-14H,11-12,15H2,(H,23,26)
- Stored Murcko scaffold
- s1cccc1[CH]NCCn2cc(SCc3ccccc3)c4ccccc42
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
- 130.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 437.538 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.792
- 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 · C064-0401