Molecule card · MolClass #9869
5390031
5390031: 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
- 5390031HSP90 PPI Inhibition · compound_name865390Mitochondrial Fusion · compound_name
- MolClass ID
- 9869
- InChIKey
- LBIQUSKUSUEYSU-YADARESESA-N
- Canonical SMILES
- CCOC(=O)C2=C(C)N3C(=C(C#N)C2(c1ccc(cc1)C(=O)OC))SCC3(O)C(C)(C)C
- Standard InChI
- InChI=1S/C24H28N2O5S/c1-7-31-22(28)18-14(2)26-20(32-13-24(26,29)23(3,4)5)17(12-25)19(18)15-8-10-16(11-9-15)21(27)30-6/h8-11,19,29H,7,13H2,1-6H3/t19-,24+/m0/s1
- Stored Murcko scaffold
- S1C2=CC(C=CN2CC1)c3ccccc3
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 125.16 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 456.557 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.178
- 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 · 5390031
Mitochondrial Fusion
Dataset #19 · 865390