Molecule card · MolClass #10178
3233641
3233641: 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
- 3233641HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10178
- InChIKey
- YEYLNZGNOUNHSC-VWLOTQADSA-N
- Canonical SMILES
- O=C(c1cnccn1)N5CCCC2(CCN(C2)c3cccc(c3)c4ccccc4)C5
- Standard InChI
- InChI=1S/C25H26N4O/c30-24(23-17-26-12-13-27-23)29-14-5-10-25(19-29)11-15-28(18-25)22-9-4-8-21(16-22)20-6-2-1-3-7-20/h1-4,6-9,12-13,16-17H,5,10-11,14-15,18-19H2/t25-/m0/s1
- Stored Murcko scaffold
- n1ccnc(c1)[CH]N2CCCC3(C2)CN(c4cccc(c4)-c5ccccc5)CC3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 49.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 398.501 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.093
- 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 · 3233641