Molecule card · MolClass #10846
664829
664829: 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
- 664829HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10846
- InChIKey
- WORCQUCGSZZHTE-UHFFFAOYSA-N
- Canonical SMILES
- CCc1ccc(cc1)N5CCCn4c5(nc3c4(C(=O)N(CCN2CCOCC2)C(=O)N3(C)))
- Standard InChI
- InChI=1S/C23H30N6O3/c1-3-17-5-7-18(8-6-17)27-9-4-10-28-19-20(24-22(27)28)25(2)23(31)29(21(19)30)12-11-26-13-15-32-16-14-26/h5-8H,3-4,9-16H2,1-2H3
- Stored Murcko scaffold
- [N]1[CH]N([CH]c2c1nc3N(c4ccccc4)CCCn32)CCN5CCOCC5
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 438.524 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.766
- 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 · 664829