Molecule card · MolClass #9887
5353593
5353593: 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
- 5353593HSP90 PPI Inhibition · compound_name
- MolClass ID
- 9887
- InChIKey
- UAKWLVYMKBWHMX-RVDMUPIBSA-N
- Canonical SMILES
- CN(C)c1ccc(cc1)C=C3C(=O)Nc2ccccc23
- Standard InChI
- InChI=1S/C17H16N2O/c1-19(2)13-9-7-12(8-10-13)11-15-14-5-3-4-6-16(14)18-17(15)20/h3-11H,1-2H3,(H,18,20)/b15-11+
- Stored Murcko scaffold
- c1ccc(cc1)C=C2[CH]Nc3ccccc23
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.
- LOPAC 00935#457
- LOPAC 00529#942
- LOPAC 01323#1039
- 1814-1806#24344
- 1814-1801#24382
- 4896-5188#24419
- 4896-5204#24420
- 4896-5243#24421
- 4896-5245#24422
- 4896-5304#24423
- 4896-5349#24424
- 5311-0132#24428
- C131-0029#24477
- C131-0049#24478
- K939-0003#24486
- K939-0006#24488
- K939-0012#24489
- K939-0013#24490
- K939-0042#24491
- K939-0048#24492
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 32.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 264.322 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.31
- 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 · 5353593