Molecule card · MolClass #10723
750580
750580: 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
- 750580HSP90 PPI Inhibition · compound_name4260170Mitochondrial Fusion · compound_name
- MolClass ID
- 10723
- InChIKey
- SIBQEDIQAPAOSH-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)c2nnc(o2)SCc3ccccc3(F)
- Standard InChI
- InChI=1S/C16H13FN2OS/c1-11-6-8-12(9-7-11)15-18-19-16(20-15)21-10-13-4-2-3-5-14(13)17/h2-9H,10H2,1H3
- Stored Murcko scaffold
- n1nc(oc1SCc2ccccc2)-c3ccccc3
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.
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 300.352 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.687
- 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 · 750580
Mitochondrial Fusion
Dataset #19 · 4260170