Molecule card · MolClass #21672
3259
3259: 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
- 21672
- InChIKey
- PJTLROBYZIDHQF-UHFFFAOYSA-N
- Canonical SMILES
- Cc3cc(C(=O)Nc1ccc(cc1)c2ccccc2S(N)(=O)=O)n(n3)c4cc5ccccc5(cc4(CO))
- Standard InChI
- InChI=1S/C28H24N4O4S/c1-18-14-26(32(31-18)25-16-21-7-3-2-6-20(21)15-22(25)17-33)28(34)30-23-12-10-19(11-13-23)24-8-4-5-9-27(24)37(29,35)36/h2-16,33H,17H2,1H3,(H,30,34)(H2,29,35,36)
- 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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 135.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 512.582 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.182
- 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 · 3259