Molecule card · MolClass #3107
130796-74-6
130796-74-6: 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
- 3107
- InChIKey
- DIWZLEHFHZUKRM-UHFFFAOYSA-N
- Canonical SMILES
- OCC1OC(C(O)C1(O))n3cnc2c(ncnc23)NCC(O)COc5cccc4ccccc45
- Standard InChI
- InChI=1S/C23H25N5O6/c29-9-17-19(31)20(32)23(34-17)28-12-27-18-21(25-11-26-22(18)28)24-8-14(30)10-33-16-7-3-5-13-4-1-2-6-15(13)16/h1-7,11-12,14,17,19-20,23,29-32H,8-10H2,(H,24,25,26)
- Stored Murcko scaffold
- n1cnc2c(ncn2C3OCCC3)c1NCCCOc4cccc5ccccc45
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.
- 130796-74-6#8487
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 5
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 155.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 467.475 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.367
- 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.
Toxicity Benchmark
Dataset #5 · 130796-74-6