Molecule card · MolClass #10115
3235252
3235252: 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
- 3235252HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10115
- InChIKey
- DCDYYVFLCVBQSU-UHFFFAOYSA-N
- Canonical SMILES
- O=C3C(=Nc1cnc(nc1N3(CCc2ccccc2))N4CCOCC4)c5ccccc5
- Standard InChI
- InChI=1S/C24H23N5O2/c30-23-21(19-9-5-2-6-10-19)26-20-17-25-24(28-13-15-31-16-14-28)27-22(20)29(23)12-11-18-7-3-1-4-8-18/h1-10,17H,11-16H2
- Stored Murcko scaffold
- n1cc2N=C([CH]N(c2nc1N3CCOCC3)CCc4ccccc4)c5ccccc5
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 413.473 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.345
- 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 · 3235252