Molecule card · MolClass #19492
1003
1003: 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
- 19492
- InChIKey
- RCWPAPFNFNQLML-UHFFFAOYSA-N
- Canonical SMILES
- NC(=N)c1ccc2cc(ccc2(c1))C(=O)Nc3ccc4CNCCc4(c3)
- Standard InChI
- InChI=1S/C21H20N4O/c22-20(23)16-3-1-14-10-17(4-2-13(14)9-16)21(26)25-19-6-5-18-12-24-8-7-15(18)11-19/h1-6,9-11,24H,7-8,12H2,(H3,22,23)(H,25,26)
- Stored Murcko scaffold
- c1ccc2cc(ccc2c1)[CH]Nc3ccc4c(c3)CCNC4
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.
- 962#19451
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 344.41 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.227
- 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 · 1003