Molecule card · MolClass #10029
5771798
5771798: 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
- 5771798HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10029
- InChIKey
- DSCPSYDRRKGPJO-VPGOSRHUSA-N
- Canonical SMILES
- CCCC1CC1(CCC)C(NC(=O)OCc2ccccc2)c3ccc(cc3)c4ccccc4
- Standard InChI
- InChI=1S/C30H35NO2/c1-3-11-27-21-30(27,20-4-2)28(31-29(32)33-22-23-12-7-5-8-13-23)26-18-16-25(17-19-26)24-14-9-6-10-15-24/h5-10,12-19,27-28H,3-4,11,20-22H2,1-2H3,(H,31,32)/t27-,28?,30-/m1/s1
- Stored Murcko scaffold
- O([CH]NC(c1ccc(cc1)-c2ccccc2)C3CC3)Cc4ccccc4
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 12
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 38.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 441.606 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 9.261
- 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 · 5771798