Molecule card · MolClass #11130
644564
644564: 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
- 644564HSP90 PPI Inhibition · compound_name
- MolClass ID
- 11130
- InChIKey
- RUCICRHWSRIJNF-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cccc2cc(C#N)c(nc12)N3CCCC3
- Standard InChI
- InChI=1S/C15H15N3/c1-11-5-4-6-12-9-13(10-16)15(17-14(11)12)18-7-2-3-8-18/h4-6,9H,2-3,7-8H2,1H3
- 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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 39.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 237.3 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.637
- 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 · 644564