Molecule card · MolClass #10955
658859
658859: 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
- 658859HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10955
- InChIKey
- QLBWWLSFFUHUJQ-LICLKQGHSA-N
- Canonical SMILES
- N#Cc3c1CCCCCc1sc3(N=Cc2cccs2)
- Standard InChI
- InChI=1S/C15H14N2S2/c16-9-13-12-6-2-1-3-7-14(12)19-15(13)17-10-11-5-4-8-18-11/h4-5,8,10H,1-3,6-7H2/b17-10+
- Stored Murcko scaffold
- N(=Cc1sccc1)c2sc3c(c2)CCCCC3
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 92.63 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 286.418 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.685
- 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 · 658859