Molecule card · MolClass #10315
3233575
3233575: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 3233575HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10315
- InChIKey
- KREMSENGQQZOTR-UHFFFAOYSA-N
- Canonical SMILES
- O=C3C(=Nc1cnc(nc1N3(C2CC2))Oc4ccccc4)c5cccs5
- Standard InChI
- InChI=1S/C19H14N4O2S/c24-18-16(15-7-4-10-26-15)21-14-11-20-19(25-13-5-2-1-3-6-13)22-17(14)23(18)12-8-9-12/h1-7,10-12H,8-9H2
- Stored Murcko scaffold
- n1cc2N=C([CH]N(c2nc1Oc3ccccc3)C4CC4)c5sccc5
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.
- 3234247#11245
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 95.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 362.407 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.634
- 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 · 3233575