Molecule card · MolClass #10007
3242478
3242478: 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
- 3242478HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10007
- InChIKey
- CRBVFAPPBCGZBF-UHFFFAOYSA-N
- Canonical SMILES
- OC(=O)c2ncccc2(C(=O)NC1CCCCC1)
- Standard InChI
- InChI=1S/C13H16N2O3/c16-12(15-9-5-2-1-3-6-9)10-7-4-8-14-11(10)13(17)18/h4,7-9H,1-3,5-6H2,(H,15,16)(H,17,18)
- Stored Murcko scaffold
- n1cccc(c1)[CH]NC2CCCCC2
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 248.278 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.707
- 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 · 3242478