Molecule card · MolClass #11173
279612
279612: 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
- 279612HSP90 PPI Inhibition · compound_name
- MolClass ID
- 11173
- InChIKey
- KCCMIWWVDARKLM-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)Nc2cc(CN1CCCCC1)c(O)c3ncccc23
- Standard InChI
- InChI=1S/C17H21N3O2/c1-12(21)19-15-10-13(11-20-8-3-2-4-9-20)17(22)16-14(15)6-5-7-18-16/h5-7,10,22H,2-4,8-9,11H2,1H3,(H,19,21)
- Stored Murcko scaffold
- n1cccc2ccc(cc12)CN3CCCCC3
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.
- 678099#10766
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
- 65.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 299.368 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.588
- 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 · 279612