Molecule card · MolClass #22372
4011
4011: 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
- 22372
- InChIKey
- BXWUQWZMFUCDQO-JDXGNMNLSA-N
- Canonical SMILES
- CCNCC(Cc1ccccc1)Nc2ccncc2S(=O)(=O)NC(Cc3ccc(N)cc3)C(=O)N4CCC(CCF)CC4
- Standard InChI
- InChI=1S/C32H43FN6O3S/c1-2-35-22-28(20-25-6-4-3-5-7-25)37-29-13-17-36-23-31(29)43(41,42)38-30(21-26-8-10-27(34)11-9-26)32(40)39-18-14-24(12-16-33)15-19-39/h3-11,13,17,23-24,28,30,35,38H,2,12,14-16,18-22,34H2,1H3,(H,36,37)/t28-,30-/m0/s1
- Stored Murcko scaffold
- n1ccc(NCCc2ccccc2)c(SNC([CH]N3CCCCC3)Cc4ccccc4)c1
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 16
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 137.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 610.788 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.257
- 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 · 4011