Molecule card · MolClass #7468
69227-45-8
69227-45-8: 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
- 7468
- InChIKey
- Not recorded
- Canonical SMILES
- CC(O)C(NC(=O)C(C)C(O)C(C)NC(=O)C(NC(=O)c1nc(nc(N)c1(C))C(CNCC(N)C(N)=O)C(N)=O)C(OC3OC(CO)C(O)C(O)C3(OC2OC(CO)C(O)C(OC(N)=O)C2(O)))c4c[nH]cn4)C(=O)NCCc5nc(cs5)c6nc(cs6)C(=O)NCCCN(C)CCCNC(=N)CC7CCC(CC7)Cl
- Standard InChI
- null
- Stored Murcko scaffold
- n1cnc(cc1)[CH]NC([CH]NCCC[CH]NC[CH]NCCc2nc(cs2)-c3nc(cs3)[CH]NCCCNCCCN[CH]CC4CCCCC4)C(OC5OCCCC5OC6OCCCC6)c7nc[nH]c7
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.
- 58071-32-2#8592
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 40
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 22
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 48
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 722.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 1598.207 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -8.096
- 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 · 69227-45-8