Molecule card · MolClass #10945
659226
659226: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
3 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 659226HSP90 PPI Inhibition · compound_name24841017Antifungal Pump Inhibitors · compound_name857882Mitochondrial Fusion · compound_name
- MolClass ID
- 10945
- InChIKey
- HFSGTAOLUKMOQF-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C(C(=O)OCC)c1cc(c2noc3c4ccccc4(C(=O)c1c23))Br
- Standard InChI
- InChI=1S/C21H16BrNO6/c1-3-27-20(25)15(21(26)28-4-2)12-9-13(22)17-16-14(12)18(24)10-7-5-6-8-11(10)19(16)29-23-17/h5-9,15H,3-4H2,1-2H3
- Stored Murcko scaffold
- n1oc2c3ccccc3cc4cccc1c42
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.
- 774975#10704
- 672470#10773
- 26659756#29719
- COC(=O)c1ccc2c(=O)c3ccccc3c3onc1c32#152554
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 95.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 458.259 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.405
- 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 · 659226
Antifungal Pump Inhibitors
Dataset #18 · 24841017
Mitochondrial Fusion
Dataset #19 · 857882