Molecule card · MolClass #22957
4619
4619: 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
- 22957
- InChIKey
- CWHFSSWDHIQFGD-UHFFFAOYSA-N
- Canonical SMILES
- COc2c(O)c(cc1cc3ccccc3(cc12))C(=O)Nc4ccc(cc4)NC(=N)N
- Standard InChI
- InChI=1S/C23H20N4O3/c1-30-21-18-11-14-5-3-2-4-13(14)10-15(18)12-19(20(21)28)22(29)26-16-6-8-17(9-7-16)27-23(24)25/h2-12,28H,1H3,(H,26,29)(H4,24,25,27)
- Stored Murcko scaffold
- c1ccc(cc1)N[CH]c2ccc3cc4ccccc4cc3c2
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.
- 550#19060
- 572#19082
- 581#19091
- 2250#20702
- 2345#20793
- Cc1ccccc1NC(=O)c1ccc2c(=O)c3ccccc3c(=O)c2c1O#152786
- Oc1c(ccc2c(=O)c3ccccc3c(=O)c12)C(=O)Nc1cccc(Cl)c1#152821
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 5
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 120.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 400.431 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.556
- 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 · 4619