Molecule card · MolClass #11058
649963
649963: 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
- 649963HSP90 PPI Inhibition · compound_name
- MolClass ID
- 11058
- InChIKey
- KVIMBQUUPLPFDD-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc2nc(c(C#N)cc2(c1))N3CCCC3
- Standard InChI
- InChI=1S/C15H15N3O/c1-19-13-4-5-14-11(9-13)8-12(10-16)15(17-14)18-6-2-3-7-18/h4-5,8-9H,2-3,6-7H2,1H3
- Stored Murcko scaffold
- n1c2ccccc2ccc1N3CCCC3
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
- 3
- 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
- 49.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 253.3 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.326
- 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 · 649963