Molecule card · MolClass #23291
4971
4971: 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
- 23291
- InChIKey
- DPZAFRFZVOQGQT-CDZUIXILSA-N
- Canonical SMILES
- CCCCNCC(Cc1ccccc1)Nc2ccncc2S(=O)(=O)NC(Cc3ccc(N)cc3)C(=O)N4CCC(CCF)CC4
- Standard InChI
- InChI=1S/C34H47FN6O3S/c1-2-3-18-37-24-30(22-27-7-5-4-6-8-27)39-31-14-19-38-25-33(31)45(43,44)40-32(23-28-9-11-29(36)12-10-28)34(42)41-20-15-26(13-17-35)16-21-41/h4-12,14,19,25-26,30,32,37,40H,2-3,13,15-18,20-24,36H2,1H3,(H,38,39)/t30-,32-/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
- 18
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 137.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 638.841 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.184
- 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 · 4971