Molecule card · MolClass #23356
5040
5040: 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
- 23356
- InChIKey
- HKMDEQIJNRKKNH-UHFFFAOYSA-N
- Canonical SMILES
- Cc3cc(C(=O)Nc1ccc(cc1(F))c2ccccc2S(C)(=O)=O)n(n3)c4cccc(c4)C(=N)N
- Standard InChI
- InChI=1S/C25H22FN5O3S/c1-15-12-22(31(30-15)18-7-5-6-17(13-18)24(27)28)25(32)29-21-11-10-16(14-20(21)26)19-8-3-4-9-23(19)35(2,33)34/h3-14H,1-2H3,(H3,27,28)(H,29,32)
- Stored Murcko scaffold
- n1ccc([CH]Nc2ccc(cc2)-c3ccccc3)n1-c4ccccc4
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
- 139.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 491.539 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.56
- 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 · 5040