Molecule card · MolClass #10262
2997521
2997521: 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
- 2997521HSP90 PPI Inhibition · compound_name3711161Mitochondrial Fusion · compound_name
- MolClass ID
- 10262
- InChIKey
- LZOCRTGDFVXVLX-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccsc1C(=O)OCc2csc(n2)c3ccccc3
- Standard InChI
- InChI=1S/C16H13NO2S2/c1-11-7-8-20-14(11)16(18)19-9-13-10-21-15(17-13)12-5-3-2-4-6-12/h2-8,10H,9H2,1H3
- Stored Murcko scaffold
- n1c(scc1CO[CH]c2sccc2)-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.
- 2115030#10440
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 95.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 315.413 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.38
- 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 · 2997521
Mitochondrial Fusion
Dataset #19 · 3711161