Molecule card · MolClass #21148
2720
2720: 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
- 21148
- InChIKey
- RISTVLHHKSEXTE-UHFFFAOYSA-N
- Canonical SMILES
- NC(=N)c1ccc(cc1)CNC(=O)CN4C(=O)C(NCCc2ccccc2)=NC(=C4(c3cccc(c3)NC(=O)C(F)(F)F))Cl
- Standard InChI
- InChI=1S/C30H27ClF3N7O3/c31-25-24(21-7-4-8-22(15-21)39-29(44)30(32,33)34)41(17-23(42)38-16-19-9-11-20(12-10-19)26(35)36)28(43)27(40-25)37-14-13-18-5-2-1-3-6-18/h1-12,15H,13-14,16-17H2,(H3,35,36)(H,37,40)(H,38,42)(H,39,44)
- Stored Murcko scaffold
- N=1C=C(c2ccccc2)N([CH]C1NCCc3ccccc3)C[CH]NCc4ccccc4
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
- 10
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 5
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 14
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 152.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 626.03 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.784
- 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 · 2720