Molecule card · MolClass #10293
2954106
2954106: 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
- 2954106HSP90 PPI Inhibition · compound_name4259171Mitochondrial Fusion · compound_name
- MolClass ID
- 10293
- InChIKey
- GEAMHMBWFNQRTB-UHFFFAOYSA-N
- Canonical SMILES
- COc3ccc(cc3(NC(=O)Nc1ccc2OCOc2(c1)))C(C)(C)C
- Standard InChI
- InChI=1S/C19H22N2O4/c1-19(2,3)12-5-7-15(23-4)14(9-12)21-18(22)20-13-6-8-16-17(10-13)25-11-24-16/h5-10H,11H2,1-4H3,(H2,20,21,22)
- Stored Murcko scaffold
- O1c2ccc(cc2OC1)N[CH]Nc3ccccc3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.82 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 342.39 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.703
- 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 · 2954106
Mitochondrial Fusion
Dataset #19 · 4259171