Molecule card · MolClass #20432
1961
1961: 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
- 20432
- InChIKey
- Not recorded
- Canonical SMILES
- Nc1cccc(c1)C4=C(N=C(NC2CCC2)C(=O)N4(CC(=O)NCCc3cnc[nH]3))Cl
- Standard InChI
- null
- Stored Murcko scaffold
- n1c[nH]c(c1)CCN[CH]CN2[CH]C(=NC=C2c3ccccc3)NC4CCC4
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.
- 3945#22311
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
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 128.5 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 441.915 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.545
- 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 · 1961