Molecule card · MolClass #10148
3234407
3234407: 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
- 3234407HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10148
- InChIKey
- NKAHGXMHSIEYNA-UHFFFAOYSA-N
- Canonical SMILES
- O=C3C(=Nc1cnc(nc1N3(CCc2ccccc2))N4CCNCC4)c5cccs5
- Standard InChI
- InChI=1S/C22H22N6OS/c29-21-19(18-7-4-14-30-18)25-17-15-24-22(27-12-9-23-10-13-27)26-20(17)28(21)11-8-16-5-2-1-3-6-16/h1-7,14-15,23H,8-13H2
- Stored Murcko scaffold
- n1cc2N=C([CH]N(c2nc1N3CCNCC3)CCc4ccccc4)c5sccc5
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 101.96 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 418.517 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.211
- 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 · 3234407