Molecule card · MolClass #10228
3000003
3000003: 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
- 3000003HSP90 PPI Inhibition · compound_name3717446Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 10228
- InChIKey
- ODXZMIYAIOAUCQ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Cc1cn2ccsc2(n1))OCc4nc3ccccc3s4
- Standard InChI
- InChI=1S/C15H11N3O2S2/c19-14(7-10-8-18-5-6-21-15(18)16-10)20-9-13-17-11-3-1-2-4-12(11)22-13/h1-6,8H,7,9H2
- Stored Murcko scaffold
- n1c2sccn2cc1C[CH]OCc3nc4ccccc4s3
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
- 4
- 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
- 112.97 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 329.399 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.313
- 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 · 3000003
Antifungal Pump Inhibitors
Dataset #18 · 3717446