Molecule card · MolClass #10582
1037128
1037128: 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
- 1037128HSP90 PPI Inhibition · compound_name7972023Mitochondrial Fusion · compound_name
- MolClass ID
- 10582
- InChIKey
- NZIOILLZHKFBJR-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c3c1CCN(Cc1sc3(NC(=O)c2cccs2))C(=O)OCC
- Standard InChI
- InChI=1S/C18H20N2O5S2/c1-3-24-17(22)14-11-7-8-20(18(23)25-4-2)10-13(11)27-16(14)19-15(21)12-6-5-9-26-12/h5-6,9H,3-4,7-8,10H2,1-2H3,(H,19,21)
- Stored Murcko scaffold
- [N]1Cc2sc(cc2CC1)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
- 7
- 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
- 141.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 408.495 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.946
- 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 · 1037128
Mitochondrial Fusion
Dataset #19 · 7972023