Molecule card · MolClass #10433
2145420
2145420: 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
- 2145420HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10433
- InChIKey
- MIZFYLTUIYNNTA-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CN2CC(=O)Oc1ccccc12)NCc3ccco3
- Standard InChI
- InChI=1S/C15H14N2O4/c18-14(16-8-11-4-3-7-20-11)9-17-10-15(19)21-13-6-2-1-5-12(13)17/h1-7H,8-10H2,(H,16,18)
- Stored Murcko scaffold
- o1cccc1CN[CH]CN2c3ccccc3O[CH]C2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.78 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 286.283 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.177
- 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 · 2145420