Molecule card · MolClass #10372
2301106
2301106: 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
- 2301106HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10372
- InChIKey
- ZAHNETYOZZDLNH-UHFFFAOYSA-N
- Canonical SMILES
- CCCCC(=O)Nc2cccc3C(=O)N(c1ccccc1)C(=O)c23
- Standard InChI
- InChI=1S/C19H18N2O3/c1-2-3-12-16(22)20-15-11-7-10-14-17(15)19(24)21(18(14)23)13-8-5-4-6-9-13/h4-11H,2-3,12H2,1H3,(H,20,22)
- Stored Murcko scaffold
- c1ccc(cc1)-n2cc3ccccc3c2
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.
- LOPAC 00693#153
- 1915529#12760
- 2054-0883#24629
- 852169#45991
- 17510135#47939
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 66.48 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 322.359 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.345
- 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 · 2301106