Molecule card · MolClass #10081
3237555
3237555: 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
- 3237555HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10081
- InChIKey
- UTFXCBOYVVVOGQ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NCc1ccccn1)C2CCN(CC2)S(=O)(=O)N3CCCC3
- Standard InChI
- InChI=1S/C16H24N4O3S/c21-16(18-13-15-5-1-2-8-17-15)14-6-11-20(12-7-14)24(22,23)19-9-3-4-10-19/h1-2,5,8,14H,3-4,6-7,9-13H2,(H,18,21)
- Stored Murcko scaffold
- n1ccccc1CN[CH]C2CCN(SN3CCCC3)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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 90.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 352.453 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.017
- 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 · 3237555