Molecule card · MolClass #20142
1668
1668: 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
- 20142
- InChIKey
- ZAZGAQWCQCKJLC-UHFFFAOYSA-N
- Canonical SMILES
- NC(=N)NCCCC(NC=O)C(=O)c2nc1ccccc1s2
- Standard InChI
- InChI=1S/C14H17N5O2S/c15-14(16)17-7-3-5-10(18-8-20)12(21)13-19-9-4-1-2-6-11(9)22-13/h1-2,4,6,8,10H,3,5,7H2,(H,18,20)(H4,15,16,17)
- Stored Murcko scaffold
- n1csc2ccccc12
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.
- LOPAC 00397#985
- 2-MERCAPTOBENZOTHIAZOLE#2116
- 24072-75-1#2553
- 136-95-8#2878
- 94-45-1#3074
- 5464-79-9#4058
- 1747-60-0#4255
- 120-75-2#4295
- 19952-47-7#5502
- 18691-97-9#5675
- 533-30-2#6133
- 29927-08-0#6336
- 95-16-9#6948
- 1477-42-5#7046
- 6285-57-0#8946
- 972324#10596
- 1946549#15921
- 1060996#16548
- 2070060#17696
- 1946514#18310
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 149.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 319.384 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.803
- 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.
Thrombin Molecule Binding
Dataset #14 · 1668