Molecule card · MolClass #10191
3233260
3233260: 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
- 3233260HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10191
- InChIKey
- ZDBOBSHBHACDMW-UHFFFAOYSA-N
- Canonical SMILES
- Cn2cc(c1ccccc12)C5=Nc3cnc(nc3N(Cc4ccc(F)cc4)C5(=O))N6CCNCC6
- Standard InChI
- InChI=1S/C26H24FN7O/c1-32-16-20(19-4-2-3-5-22(19)32)23-25(35)34(15-17-6-8-18(27)9-7-17)24-21(30-23)14-29-26(31-24)33-12-10-28-11-13-33/h2-9,14,16,28H,10-13,15H2,1H3
- Stored Murcko scaffold
- n1cc2N=C([CH]N(c2nc1N3CCNCC3)Cc4ccccc4)c5c[nH]c6ccccc65
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 78.65 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 469.514 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.527
- 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 · 3233260