Molecule card · MolClass #24945
8006-7191
8006-7191: 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
- Imported compound names
- 8006-7191Compound aggregation · compound_name
- MolClass ID
- 24945
- InChIKey
- IYBJLGBQSOUVMG-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c1nnn(c1(CN(CC)CC))c2nonc2(N)
- Standard InChI
- InChI=1S/C12H19N7O3/c1-4-18(5-2)7-8-9(12(20)21-6-3)14-17-19(8)11-10(13)15-22-16-11/h4-7H2,1-3H3,(H2,13,15)
- Stored Murcko scaffold
- n1nn(cc1)-c2nonc2
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 125.19 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 309.325 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.32
- 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.
Compound aggregation
Dataset #16 · 8006-7191