Molecule card · MolClass #11005
652977
652977: 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
- 652977HSP90 PPI Inhibition · compound_name850456Mitochondrial Fusion · compound_name
- MolClass ID
- 11005
- InChIKey
- UDMYDZOHMHAOLI-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc3c(c1)N(C(=O)CSc2nncn2(C))C(C)(C)C4=C3C(=S)SS4
- Standard InChI
- InChI=1S/C18H18N4OS4/c1-10-5-6-11-12(7-10)22(13(23)8-25-17-20-19-9-21(17)4)18(2,3)15-14(11)16(24)27-26-15/h5-7,9H,8H2,1-4H3
- Stored Murcko scaffold
- n1nc(SC[CH]N2c3ccccc3C=4[CH]SSC4C2)[nH]c1
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 159.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 434.627 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.956
- 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 · 652977
Mitochondrial Fusion
Dataset #19 · 850456