Molecule card · MolClass #11124
645074
645074: 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
- 645074HSP90 PPI Inhibition · compound_name
- MolClass ID
- 11124
- InChIKey
- OXWMPKCQMXYBPV-UHFFFAOYSA-N
- Canonical SMILES
- O=C4N=C(CSc3ncc(c1ccc(F)cc1)n3(Cc2ccco2))Nc5ccccc45
- Standard InChI
- InChI=1S/C23H17FN4O2S/c24-16-9-7-15(8-10-16)20-12-25-23(28(20)13-17-4-3-11-30-17)31-14-21-26-19-6-2-1-5-18(19)22(29)27-21/h1-12H,13-14H2,(H,26,27,29)
- Stored Murcko scaffold
- n1cc(-c2ccccc2)n(c1SCC3=N[CH]c4ccccc4N3)Cc5occc5
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 97.72 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 432.472 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.663
- 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 · 645074