Molecule card · MolClass #22541
4188
4188: 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
- 22541
- InChIKey
- ZSXKVVVADMTYQB-UHFFFAOYSA-N
- Canonical SMILES
- NC(=N)c1ccc(cc1)C(=O)NCCOc2cc(ccc2(CC(=O)C(=O)O))C(=N)N
- Standard InChI
- InChI=1S/C20H21N5O5/c21-17(22)11-1-3-12(4-2-11)19(27)25-7-8-30-16-10-14(18(23)24)6-5-13(16)9-15(26)20(28)29/h1-6,10H,7-9H2,(H3,21,22)(H3,23,24)(H,25,27)(H,28,29)
- Stored Murcko scaffold
- O(c1ccccc1)CCN[CH]c2ccccc2
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
- 6
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 11
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 192.44 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 411.412 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.455
- 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 · 4188