Molecule card · MolClass #21001
2568
2568: 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
- 21001
- InChIKey
- Not recorded
- Canonical SMILES
- NS(=O)(=O)NC(C(=O)N2CCCC2(C(=O)NCC#Cc1c[nH]cn1))C(c3ccccc3)c4ccccc4
- Standard InChI
- null
- Stored Murcko scaffold
- C(#CCN[CH]C1N([CH]CC(c2ccccc2)c3ccccc3)CCC1)c4nc[nH]c4
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 158.66 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 520.605 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.546
- 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 · 2568