Molecule card · MolClass #10160
3234183
3234183: 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
- 3234183HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10160
- InChIKey
- XBDQIYSGXAMJGK-SANMLTNESA-N
- Canonical SMILES
- Cn5cccc5(C(=O)N4CCCC1(CCN(C1)c2cccc(c2)c3ccccc3)(C4))
- Standard InChI
- InChI=1S/C26H29N3O/c1-27-15-6-12-24(27)25(30)29-16-7-13-26(20-29)14-17-28(19-26)23-11-5-10-22(18-23)21-8-3-2-4-9-21/h2-6,8-12,15,18H,7,13-14,16-17,19-20H2,1H3/t26-/m0/s1
- Stored Murcko scaffold
- c1ccc(cc1)-c2cccc(c2)N3CCC4(CN([CH]c5ccc[nH]5)CCC4)C3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 28.48 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 399.529 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.622
- 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 · 3234183