Molecule card · MolClass #10023
3241283
3241283: 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
- 3241283HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10023
- InChIKey
- SXDUHUMRKPMSOZ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CCc1nc(no1)c2ccccc2(F))Nc3ccc(cc3)Oc4ccccc4
- Standard InChI
- InChI=1S/C23H18FN3O3/c24-20-9-5-4-8-19(20)23-26-22(30-27-23)15-14-21(28)25-16-10-12-18(13-11-16)29-17-6-2-1-3-7-17/h1-13H,14-15H2,(H,25,28)
- Stored Murcko scaffold
- n1oc(nc1-c2ccccc2)CC[CH]Nc3ccc(Oc4ccccc4)cc3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 77.25 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 403.407 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.755
- 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 · 3241283