Molecule card · MolClass #10796
666642
666642: 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
- 666642HSP90 PPI Inhibition · compound_name865387Mitochondrial Fusion · compound_name
- MolClass ID
- 10796
- InChIKey
- ORUDRXPDWGMAOM-UHFFFAOYSA-N
- Canonical SMILES
- CC2=CC(C)(C)N(C(=O)c1ccc(F)cc1)c3cc4OCOc4(cc23)
- Standard InChI
- InChI=1S/C20H18FNO3/c1-12-10-20(2,3)22(19(23)13-4-6-14(21)7-5-13)16-9-18-17(8-15(12)16)24-11-25-18/h4-10H,11H2,1-3H3
- Stored Murcko scaffold
- O1c2cc3C=CCN([CH]c4ccccc4)c3cc2OC1
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.
- 4257642#52091
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 38.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 339.361 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.103
- 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 · 666642
Mitochondrial Fusion
Dataset #19 · 865387