Molecule card · MolClass #5133
115781-41-4
115781-41-4: 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
- 5133
- InChIKey
- PMFUOUDXJHIUEN-UHFFFAOYSA-N
- Canonical SMILES
- Cn3c(nc2c3(ccc1ncc(CO)nc12))NS(=O)(=O)O
- Standard InChI
- InChI=1S/C11H11N5O4S/c1-16-8-3-2-7-9(13-6(5-17)4-12-7)10(8)14-11(16)15-21(18,19)20/h2-4,17H,5H2,1H3,(H,14,15)(H,18,19,20)
- Stored Murcko scaffold
- n1ccnc2c1ccc3[nH]cnc23
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.
- 78411-56-0#3125
- 92116-66-0#3129
- 97389-17-8#4096
- 77500-04-0#4312
- 95896-78-9#4331
- 115609-71-7#4472
- 146177-58-4#4549
- 146177-60-8#4624
- 146177-59-5#4637
- 153954-29-1#4664
- 115044-41-2#4676
- 103139-94-2#5203
- 146177-61-9#5374
- 99601-30-6#5503
- 115781-40-3#5937
- 108354-48-9#6145
- 92180-79-5#6340
- 146177-62-0#6372
- 146177-57-3#6901
- 99601-31-7#7048
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 138.61 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 309.303 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -1.356
- 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.
Toxicity Benchmark
Dataset #5 · 115781-41-4