Molecule card · MolClass #10385
2242473
2242473: 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
- 2242473HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10385
- InChIKey
- AFKBJYYIXJBBNK-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c3c1CCN(C)Cc1sc3(NC(=O)CSc2nnc(C)s2)
- Standard InChI
- InChI=1S/C16H20N4O3S3/c1-4-23-15(22)13-10-5-6-20(3)7-11(10)26-14(13)17-12(21)8-24-16-19-18-9(2)25-16/h4-8H2,1-3H3,(H,17,21)
- Stored Murcko scaffold
- n1nc(sc1)SC[CH]Nc2sc3c(c2)CCNC3
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 166.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 412.554 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.888
- 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 · 2242473