Molecule card · MolClass #11037
651141
651141: 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
- 651141HSP90 PPI Inhibition · compound_name
- MolClass ID
- 11037
- InChIKey
- NMVJGIGSVTYBKH-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C1CCN(CC1)c2nc3cc(ccc3(cc2(C#N)))OC
- Standard InChI
- InChI=1S/C19H21N3O3/c1-3-25-19(23)13-6-8-22(9-7-13)18-15(12-20)10-14-4-5-16(24-2)11-17(14)21-18/h4-5,10-11,13H,3,6-9H2,1-2H3
- Stored Murcko scaffold
- n1c2ccccc2ccc1N3CCCCC3
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.45 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 339.389 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.48
- 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 · 651141