Molecule card · MolClass #10105
3235550
3235550: 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
- 3235550HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10105
- InChIKey
- RXKZSFOGFFQEPP-UHFFFAOYSA-N
- Canonical SMILES
- CN1CCN(CC1)c3ncc4N=C(C(=O)N(Cc2cccs2)c4(n3))c5cccs5
- Standard InChI
- InChI=1S/C20H20N6OS2/c1-24-6-8-25(9-7-24)20-21-12-15-18(23-20)26(13-14-4-2-10-28-14)19(27)17(22-15)16-5-3-11-29-16/h2-5,10-12H,6-9,13H2,1H3
- Stored Murcko scaffold
- n1cc2N=C([CH]N(c2nc1N3CCNCC3)Cc4sccc4)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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 121.41 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 424.545 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.354
- 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 · 3235550