Molecule card · MolClass #10731
736468
736468: 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
- 736468HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10731
- InChIKey
- JMASVDSCQHVISD-UHFFFAOYSA-N
- Canonical SMILES
- N=C3C=CC=C2C3(=NC1(CCCCC1)N2(O))
- Standard InChI
- InChI=1S/C12H15N3O/c13-9-5-4-6-10-11(9)14-12(15(10)16)7-2-1-3-8-12/h4-6,13,16H,1-3,7-8H2
- Stored Murcko scaffold
- N1=c2ccccc2NC13CCCCC3
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.
- 856240#26386
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 217.267 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.167
- 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 · 736468