Molecule card · MolClass #9899
5310844
5310844: 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
- 5310844HSP90 PPI Inhibition · compound_name
- MolClass ID
- 9899
- InChIKey
- QMEMQMXBWUSIGQ-XDOYNYLZSA-N
- Canonical SMILES
- C=CCOc1ccc(cc1)C(O)=C4C(=O)C(=O)N(CCCn2ccnc2)C4(c3cccs3)
- Standard InChI
- InChI=1S/C24H23N3O4S/c1-2-14-31-18-8-6-17(7-9-18)22(28)20-21(19-5-3-15-32-19)27(24(30)23(20)29)12-4-11-26-13-10-25-16-26/h2-3,5-10,13,15-16,21,28H,1,4,11-12,14H2/b22-20-
- Stored Murcko scaffold
- n1ccn(c1)CCCN2[CH][CH]C(=Cc3ccccc3)C2c4sccc4
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 112.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 449.524 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.027
- 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 · 5310844