Molecule card · MolClass #10430
2147265
2147265: 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
- 2147265HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10430
- InChIKey
- XGDVSMJVFAOXNO-UHFFFAOYSA-N
- Canonical SMILES
- Cn2c(Cc1csc(N)n1)nnc2SCC(=O)NC3CCCCC3
- Standard InChI
- InChI=1S/C15H22N6OS2/c1-21-12(7-11-8-23-14(16)18-11)19-20-15(21)24-9-13(22)17-10-5-3-2-4-6-10/h8,10H,2-7,9H2,1H3,(H2,16,18)(H,17,22)
- Stored Murcko scaffold
- n1nc([nH]c1SC[CH]NC2CCCCC2)Cc3ncsc3
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.
- 2147275#10427
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 152.26 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 366.508 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.684
- 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 · 2147265