Molecule card · MolClass #8987
2068-78-2
2068-78-2: 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
- 8987
- InChIKey
- Not recorded
- Canonical SMILES
- CCC9(O)(CC2CN(CCc1c8ccccc8([nH]c1C(C2)(C(=O)OC)c3cc4c(cc3(OC))N(C=O)C7C(O)(C(=O)OC)C(OC(C)=O)C6(CC)(C=CCN5CCC47(C56))))C9)
- Standard InChI
- null
- Stored Murcko scaffold
- [N]1c2ccc(cc2C34CCN5CC=CC(CCC13)C54)C6c7[nH]c8ccccc8c7CCN9CCCC(C9)C6
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.
- LOPAC 01290#1193
- 11957714#9747
- 103251408#25473
- 26663041#26343
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 12
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 11
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 171.17 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 824.959 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.561
- 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.
Ames Categorization
Dataset #6 · 2068-78-2