Molecule card · MolClass #11185
227150
227150: 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
- 227150HSP90 PPI Inhibition · compound_name
- MolClass ID
- 11185
- InChIKey
- ISUTUHVJGVOEHQ-UHFFFAOYSA-N
- Canonical SMILES
- O=C2c1ccccc1c3ccc(cc23)N(Cc4ccc(cc4)Br)Cc5ccc(cc5)Br
- Standard InChI
- InChI=1S/C27H19Br2NO/c28-20-9-5-18(6-10-20)16-30(17-19-7-11-21(29)12-8-19)22-13-14-24-23-3-1-2-4-25(23)27(31)26(24)15-22/h1-15H,16-17H2
- Stored Murcko scaffold
- c1ccc(cc1)CN(c2ccc-3c([CH]c4ccccc43)c2)Cc5ccccc5
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 20.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 533.254 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 8.719
- 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 · 227150