Molecule card · MolClass #10295
2952929
2952929: 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
- 2952929HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10295
- InChIKey
- XLRGQNBOMWDNQD-UHFFFAOYSA-N
- Canonical SMILES
- CCCC(=O)Nc1ccc(cc1)C(=O)NCCCn2ccnc2
- Standard InChI
- InChI=1S/C17H22N4O2/c1-2-4-16(22)20-15-7-5-14(6-8-15)17(23)19-9-3-11-21-12-10-18-13-21/h5-8,10,12-13H,2-4,9,11H2,1H3,(H,19,23)(H,20,22)
- Stored Murcko scaffold
- n1ccn(c1)CCCN[CH]c2ccccc2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 76.02 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 314.383 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.917
- 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 · 2952929