Molecule card · MolClass #11091
647688
647688: 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
- 647688HSP90 PPI Inhibition · compound_name
- MolClass ID
- 11091
- InChIKey
- MLIMTXWCEUAIBR-UHFFFAOYSA-N
- Canonical SMILES
- Cn1c(cnc1SCC(=O)Nc2ccccc2N3CCOCC3)c4ccc(F)cc4
- Standard InChI
- InChI=1S/C22H23FN4O2S/c1-26-20(16-6-8-17(23)9-7-16)14-24-22(26)30-15-21(28)25-18-4-2-3-5-19(18)27-10-12-29-13-11-27/h2-9,14H,10-13,15H2,1H3,(H,25,28)
- Stored Murcko scaffold
- n1cc([nH]c1SC[CH]Nc2ccccc2N3CCOCC3)-c4ccccc4
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 426.509 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.534
- 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 · 647688