Molecule card · MolClass #10171
3233912
3233912: 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
- 3233912HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10171
- InChIKey
- ZGFRLIQCUMEASM-UHFFFAOYSA-N
- Canonical SMILES
- CN1CCN(CC1)c2ncc3N=C(C(=O)N(CCC#N)c3(n2))c4cn(C)c5ccccc45
- Standard InChI
- InChI=1S/C23H24N8O/c1-28-10-12-30(13-11-28)23-25-14-18-21(27-23)31(9-5-8-24)22(32)20(26-18)17-15-29(2)19-7-4-3-6-16(17)19/h3-4,6-7,14-15H,5,9-13H2,1-2H3
- Stored Murcko scaffold
- n1cc(nc2cnc(nc12)N3CCNCC3)-c4c[nH]c5ccccc54
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 93.65 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 428.491 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.546
- 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 · 3233912