Molecule card · MolClass #10280
2964585
2964585: 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
- 2964585HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10280
- InChIKey
- MIWUSICSAIXABD-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NC1=NCCS1)C24(CC3CC(C2)CC(C3)(C4)C(=O)NC5=NCCS5)
- Standard InChI
- InChI=1S/C18H24N4O2S2/c23-13(21-15-19-1-3-25-15)17-6-11-5-12(7-17)9-18(8-11,10-17)14(24)22-16-20-2-4-26-16/h11-12H,1-10H2,(H,19,21,23)(H,20,22,24)
- Stored Murcko scaffold
- N1=C(SCC1)N[CH]C23CC4CC(C2)CC([CH]NC5=NCCS5)(C4)C3
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 133.52 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 392.542 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.419
- 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 · 2964585