Molecule card · MolClass #22806
4462
4462: 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
- 22806
- InChIKey
- AJXWWGYMFIDTSF-UHFFFAOYSA-N
- Canonical SMILES
- Cc3cc(C(=O)Nc1ccc(cc1)c2ccccc2S(N)(=O)=O)n(n3)c4ccc5ccccc5(c4)
- Standard InChI
- InChI=1S/C27H22N4O3S/c1-18-16-25(31(30-18)23-15-12-19-6-2-3-7-21(19)17-23)27(32)29-22-13-10-20(11-14-22)24-8-4-5-9-26(24)35(28,33)34/h2-17H,1H3,(H,29,32)(H2,28,33,34)
- 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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 115.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 482.556 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.993
- 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 · 4462