Molecule card · MolClass #19703
1214
1214: 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
- 19703
- InChIKey
- LCUWMESZRJBSMN-UHFFFAOYSA-N
- Canonical SMILES
- NC(=N)c1ccc(cc1)CNC(=O)CN4C(=O)C(NCCc2ccccc2)=NC=C4(c3ccccc3)
- Standard InChI
- InChI=1S/C28H28N6O2/c29-26(30)23-13-11-21(12-14-23)17-32-25(35)19-34-24(22-9-5-2-6-10-22)18-33-27(28(34)36)31-16-15-20-7-3-1-4-8-20/h1-14,18H,15-17,19H2,(H3,29,30)(H,31,33)(H,32,35)
- 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
- 480.562 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.885
- 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 · 1214