Molecule card · MolClass #11112
646287
646287: 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
- 646287HSP90 PPI Inhibition · compound_name
- MolClass ID
- 11112
- InChIKey
- BKYITDLZXGFAIG-UHFFFAOYSA-N
- Canonical SMILES
- Cc1csc(n1)NC(=O)CSc4nnc(c2ccccn2)n4(c3ccc(C)c(C)c3)
- Standard InChI
- InChI=1S/C21H20N6OS2/c1-13-7-8-16(10-14(13)2)27-19(17-6-4-5-9-22-17)25-26-21(27)30-12-18(28)24-20-23-15(3)11-29-20/h4-11H,12H2,1-3H3,(H,23,24,28)
- Stored Murcko scaffold
- n1nc(-c2ncccc2)n(c1SC[CH]Nc3nccs3)-c4ccccc4
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 139.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 436.556 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.93
- 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 · 646287