Molecule card · MolClass #10399
2217921
2217921: 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
- 2217921HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10399
- InChIKey
- VYXKATGJKODPQR-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)CCCCC(=O)C=2NC(=O)NC=2(CSC=1NC(C)=CC(=O)N=1)
- Standard InChI
- InChI=1S/C17H22N4O5S/c1-3-26-14(24)7-5-4-6-12(22)15-11(19-16(25)21-15)9-27-17-18-10(2)8-13(23)20-17/h8H,3-7,9H2,1-2H3,(H,18,20,23)(H2,19,21,25)
- Stored Murcko scaffold
- N=1[CH]C=CNC1SCC2=CN[CH]N2
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
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 11
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 151.26 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 394.447 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.321
- 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 · 2217921