Molecule card · MolClass #9804
6603982
6603982: 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
- 6603982HSP90 PPI Inhibition · compound_name
- MolClass ID
- 9804
- InChIKey
- Not recorded
- Canonical SMILES
- COc1ccc6c(c1)[nH]c3c6(CCN4CC5CC(OC(=O)c2cc(OC)c(OC)c(c2)OC)C(OC)C(C(=O)OC)C5(CC34))
- Standard InChI
- null
- Stored Murcko scaffold
- O([CH]c1ccccc1)C2CCC3CC4c5[nH]c6ccccc6c5CCN4CC3C2
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 00649#218
- Reserpine#1369
- Syrosingopine#1520
- 50-55-5#6910
- 50-55-5#8923
- 5770#9759
- 6604214#9803
- 103204244#25382
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 117.78 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 608.68 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.631
- 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.
HSP90 PPI Inhibition
Dataset #9 · 6603982