Molecule card · MolClass #10704
774975
774975: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 774975HSP90 PPI Inhibition · compound_name7973721Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 10704
- InChIKey
- FCRLYYQMRWSKIT-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc2noc3c4ccccc4(C(=O)c1c23)
- Standard InChI
- InChI=1S/C15H9NO3/c1-18-11-7-6-10-12-13(11)14(17)8-4-2-3-5-9(8)15(12)19-16-10/h2-7H,1H3
- 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.
- 672470#10773
- 659226#10945
- 26659756#29719
- COC(=O)c1ccc2c(=O)c3ccccc3c3onc1c32#152554
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 52.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 251.237 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.688
- 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 · 774975
Antifungal Pump Inhibitors
Dataset #18 · 7973721