Molecule card · MolClass #20285
1811
1811: 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
- 20285
- InChIKey
- GMNDRMYCYOHYMU-UHFFFAOYSA-N
- Canonical SMILES
- NC(=N)c1ccc2[nH]c(nc2(c1))c3nc4ccccc4([nH]3)
- Standard InChI
- InChI=1S/C15H10N6/c16-13(17)8-5-6-11-12(7-8)21-15(20-11)14-18-9-3-1-2-4-10(9)19-14/h1-7H,(H3,16,17)
- Stored Murcko scaffold
- n1c2ccccc2[nH]c1-c3nc4ccccc4[nH]3
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 107.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 276.297 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.188
- 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 · 1811