Molecule card · MolClass #19657
1168
1168: 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
- 19657
- InChIKey
- ZIAJVPWUWWFEKY-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)Nc1cccc(c1)C4=C(N=C(NCCc2ccccc2)C(=O)N4(CC(=O)NCc3ccc(cc3)C(=N)N))Cl
- Standard InChI
- InChI=1S/C30H30ClN7O3/c1-19(39)36-24-9-5-8-23(16-24)26-27(31)37-29(34-15-14-20-6-3-2-4-7-20)30(41)38(26)18-25(40)35-17-21-10-12-22(13-11-21)28(32)33/h2-13,16H,14-15,17-18H2,1H3,(H3,32,33)(H,34,37)(H,35,40)(H,36,39)
- 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
- 13
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 152.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 572.058 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.085
- 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 · 1168