Molecule card · MolClass #19688
1199
1199: 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
- 19688
- InChIKey
- NKJFFXPDYIQUBX-UHFFFAOYSA-N
- Canonical SMILES
- NC(=N)c1ccc(cc1)CNC(=O)CN4C(=O)C(NCCc2ccccc2)=NC(=C4(c3ccccc3Cl))Cl
- Standard InChI
- InChI=1S/C28H26Cl2N6O2/c29-22-9-5-4-8-21(22)24-25(30)35-27(33-15-14-18-6-2-1-3-7-18)28(38)36(24)17-23(37)34-16-19-10-12-20(13-11-19)26(31)32/h1-13H,14-17H2,(H3,31,32)(H,33,35)(H,34,37)
- 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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 11
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 123.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 549.452 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.453
- 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 · 1199