Molecule card · MolClass #10597
970944
970944: 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
- 970944HSP90 PPI Inhibition · compound_name4258267Mitochondrial Fusion · compound_name
- MolClass ID
- 10597
- InChIKey
- ZUJCUEIOIFKOOY-UHFFFAOYSA-N
- Canonical SMILES
- CC=1C=NN(C=1)C(NCc2ccc(cc2)Cl)=S
- Standard InChI
- InChI=1S/C12H12ClN3S/c1-9-6-15-16(8-9)12(17)14-7-10-2-4-11(13)5-3-10/h2-6,8H,7H2,1H3,(H,14,17)
- Stored Murcko scaffold
- n1cccn1[CH]NCc2ccccc2
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
- 2
- 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
- 61.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 265.763 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.133
- 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 · 970944
Mitochondrial Fusion
Dataset #19 · 4258267