Molecule card · MolClass #9954
3567787
3567787: 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
- 3567787HSP90 PPI Inhibition · compound_name7970685Mitochondrial Fusion · compound_name
- MolClass ID
- 9954
- InChIKey
- VTEPOGJTRWTCPH-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc1nc(cs1)c2cccs2)c3ccc(Cl)s3
- Standard InChI
- InChI=1S/C12H7ClN2OS3/c13-10-4-3-9(19-10)11(16)15-12-14-7(6-18-12)8-2-1-5-17-8/h1-6H,(H,14,15,16)
- Stored Murcko scaffold
- n1c(scc1-c2sccc2)N[CH]c3sccc3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 126.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 326.848 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.2
- 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 · 3567787
Mitochondrial Fusion
Dataset #19 · 7970685