Molecule card · MolClass #19723
1234
1234: 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
- 19723
- InChIKey
- MLDYDFWLYIKPSP-UHFFFAOYSA-N
- Canonical SMILES
- CCNC3=NC(=C(c1cccc(N)c1)N(CC(=O)NCc2ccc(cc2)C(=N)N)C3(=O))Cl
- Standard InChI
- InChI=1S/C22H24ClN7O2/c1-2-27-21-22(32)30(18(19(23)29-21)15-4-3-5-16(24)10-15)12-17(31)28-11-13-6-8-14(9-7-13)20(25)26/h3-10H,2,11-12,24H2,1H3,(H3,25,26)(H,27,29)(H,28,31)
- Stored Murcko scaffold
- N1=C[CH]N(C(=C1)c2ccccc2)C[CH]NCc3ccccc3
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
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 5
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 149.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 453.925 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.569
- 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 · 1234