Molecule card · MolClass #10416
2155870
2155870: 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
- 2155870HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10416
- InChIKey
- SGPDNXJSGDOXFV-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(no1)NC(=O)CSc2nnc(o2)c3ccc4OCCOc4(c3)
- Standard InChI
- InChI=1S/C16H14N4O5S/c1-9-6-13(20-25-9)17-14(21)8-26-16-19-18-15(24-16)10-2-3-11-12(7-10)23-5-4-22-11/h2-3,6-7H,4-5,8H2,1H3,(H,17,20,21)
- Stored Murcko scaffold
- n1nc(oc1SC[CH]Nc2nocc2)-c3ccc4OCCOc4c3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 137.81 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 374.373 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.752
- 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 · 2155870