Molecule card · MolClass #7543
106449-56-3
106449-56-3: 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
- 7543
- InChIKey
- GQTOOIGVIHIXFE-FAWMWEEZSA-N
- Canonical SMILES
- NC=3NCN=c1c=3(ncn1C2OC(CO)C(O)C2(=O))
- Standard InChI
- InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h3-4,6,10,12,16-17H,1-2,11H2/t4-,6-,10-/m1/s1
- Stored Murcko scaffold
- n1cn(c2=NCNC=c12)C3OCC[CH]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
- 8
- 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
- 134.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 267.242 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -1.14
- 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.
Ames Categorization
Dataset #6 · 106449-56-3