Molecule card · MolClass #10291
2955479
2955479: 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
- 2955479HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10291
- InChIKey
- TWXZLYPACKUXHY-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)c3ccccc3(NC(=O)N2C(C)Cc1ccccc12)
- Standard InChI
- InChI=1S/C18H18N2O3/c1-12-11-13-7-3-6-10-16(13)20(12)18(22)19-15-9-5-4-8-14(15)17(21)23-2/h3-10,12H,11H2,1-2H3,(H,19,22)
- Stored Murcko scaffold
- c1ccc(cc1)N[CH]N2c3ccccc3CC2
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.
- 4260438#52064
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- 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
- 58.64 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 310.348 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.295
- 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 · 2955479