Molecule card · MolClass #11093
647568
647568: 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
- 647568HSP90 PPI Inhibition · compound_name
- MolClass ID
- 11093
- InChIKey
- HJBXRGQKQRQJET-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)c1ccc(cc1)c4nnn(Cc3nc2ccccc2s3)n4
- Standard InChI
- InChI=1S/C18H17N5S/c1-12(2)13-7-9-14(10-8-13)18-20-22-23(21-18)11-17-19-15-5-3-4-6-16(15)24-17/h3-10,12H,11H2,1-2H3
- Stored Murcko scaffold
- n1nn(nc1-c2ccccc2)Cc3nc4ccccc4s3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.73 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 335.428 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.935
- 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 · 647568