Molecule card · MolClass #9977
3245201
3245201: 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
- 3245201HSP90 PPI Inhibition · compound_name
- MolClass ID
- 9977
- InChIKey
- PHDCTNNNOOYWGG-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CCCN3C(=O)c1ccccc1N(CC(=O)NCc2ccco2)C3(=O))NCc4ccco4
- Standard InChI
- InChI=1S/C24H24N4O6/c29-21(25-14-17-6-4-12-33-17)10-3-11-27-23(31)19-8-1-2-9-20(19)28(24(27)32)16-22(30)26-15-18-7-5-13-34-18/h1-2,4-9,12-13H,3,10-11,14-16H2,(H,25,29)(H,26,30)
- Stored Murcko scaffold
- o1cccc1CN[CH]CN2[CH]N([CH]c3ccccc32)CCC[CH]NCc4occc4
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 12
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 125.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 464.471 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.439
- 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 · 3245201