Molecule card · MolClass #9918
5309443
5309443: 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
- 5309443HSP90 PPI Inhibition · compound_name
- MolClass ID
- 9918
- InChIKey
- VYBRUXXNPXPFGA-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)(C)c1ccc(cc1)S(=O)(=O)N3CCCCC3(C(=O)NCc2ccccn2)
- Standard InChI
- InChI=1S/C22H29N3O3S/c1-22(2,3)17-10-12-19(13-11-17)29(27,28)25-15-7-5-9-20(25)21(26)24-16-18-8-4-6-14-23-18/h4,6,8,10-14,20H,5,7,9,15-16H2,1-3H3,(H,24,26)
- Stored Murcko scaffold
- n1ccccc1CN[CH]C2N(Sc3ccccc3)CCCC2
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
- 87.75 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 415.551 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.613
- 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 · 5309443