Molecule card · MolClass #14754
1282085
1282085: 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
- 14754
- InChIKey
- YMMKIRDZDXEBEP-UHFFFAOYSA-N
- Canonical SMILES
- CN3C(=O)c1c(nc(n1(C))n2ccnc2)N(C)C3(=O)
- Standard InChI
- InChI=1S/C11H12N6O2/c1-14-7-8(13-10(14)17-5-4-12-6-17)15(2)11(19)16(3)9(7)18/h4-6H,1-3H3
- Stored Murcko scaffold
- n1ccn(c1)-c2nc3N[CH]N[CH]c3[nH]2
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.78 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 260.252 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.682
- 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.
Auto-fluorescence Prediction
Dataset #13 · 1282085