Molecule card · MolClass #16236
3033541
3033541: 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
- 16236
- InChIKey
- IFXIZPCUKJRIAH-UHFFFAOYSA-N
- Canonical SMILES
- CC1CCNC(C1)NS(=O)(=O)c2ccc(cc2)N4C(=O)Nc3ccccc3N4(O)
- Standard InChI
- InChI=1S/C19H17N5O4S/c1-13-10-11-20-18(12-13)22-29(27,28)15-8-6-14(7-9-15)23-19(25)21-16-4-2-3-5-17(16)24(23)26/h2-12,26H,1H3,(H,20,22)(H,21,25)
- Stored Murcko scaffold
- n1ccccc1NSc2ccc(cc2)N3[CH]Nc4ccccc4N3
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.
- 24823322#41848
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 123.25 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 411.436 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.779
- 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 · 3033541