Molecule card · MolClass #18881
368
368: 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
- 18881
- InChIKey
- RGWARUXYVDMFDB-UHFFFAOYSA-N
- Canonical SMILES
- Cc3cc(C(=O)Nc1ccc(cc1)c2ccccc2S(N)(=O)=O)n(n3)c4cc5ccccc5(cc4S(C)(=O)=O)
- Standard InChI
- InChI=1S/C28H24N4O5S2/c1-18-15-25(32(31-18)24-16-20-7-3-4-8-21(20)17-27(24)38(2,34)35)28(33)30-22-13-11-19(12-14-22)23-9-5-6-10-26(23)39(29,36)37/h3-17H,1-2H3,(H,30,33)(H2,29,36,37)
- Stored Murcko scaffold
- n1ccc([CH]Nc2ccc(cc2)-c3ccccc3)n1-c4ccc5ccccc5c4
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 157.98 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 560.647 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.514
- 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 · 368