Molecule card · MolClass #10134
3234755
3234755: 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
- 3234755HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10134
- InChIKey
- JMLUYTYMRSRYCW-UHFFFAOYSA-N
- Canonical SMILES
- O=C(c1ccco1)N2CCC3(CC2)(CN(C3)c4cccc(c4)c5ccccc5)
- Standard InChI
- InChI=1S/C24H24N2O2/c27-23(22-10-5-15-28-22)25-13-11-24(12-14-25)17-26(18-24)21-9-4-8-20(16-21)19-6-2-1-3-7-19/h1-10,15-16H,11-14,17-18H2
- Stored Murcko scaffold
- o1cccc1[CH]N2CCC3(CN(c4cccc(c4)-c5ccccc5)C3)CC2
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
- 3
- 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
- 36.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 372.46 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.85
- 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 · 3234755