Molecule card · MolClass #23903
ZINC31439965
ZINC31439965: 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
- ZINC31439965Metabolite Likeness · compound_name
- MolClass ID
- 23903
- InChIKey
- JEDKXPYDLNXUPQ-WVBSTYLSSA-N
- Canonical SMILES
- OCC1(OC(CC1(O))N2C=CC(=O)NC2(=O))C3N=NN=N3
- Standard InChI
- InChI=1S/C10H12N6O5/c17-4-10(8-12-14-15-13-8)5(18)3-7(21-10)16-2-1-6(19)11-9(16)20/h1-2,5,7-8,17-18H,3-4H2,(H,11,19,20)/t5-,7+,10+/m0/s1
- Stored Murcko scaffold
- N=1N=NC(N1)C2OC(N3C=C[CH]N[CH]3)CC2
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
- 11
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 148.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 296.24 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -2.458
- 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.
Metabolite Likeness
Dataset #15 · ZINC31439965