Molecule card · MolClass #11098
647185
647185: 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
- 647185HSP90 PPI Inhibition · compound_name
- MolClass ID
- 11098
- InChIKey
- OCPGMAMTVAVEGQ-UHFFFAOYSA-N
- Canonical SMILES
- CCOc1ccc2nc(c(C#N)cc2(c1))N3CCCN(CC3)C(=O)Nc4ccccc4(C)
- Standard InChI
- InChI=1S/C25H27N5O2/c1-3-32-21-9-10-23-19(16-21)15-20(17-26)24(27-23)29-11-6-12-30(14-13-29)25(31)28-22-8-5-4-7-18(22)2/h4-5,7-10,15-16H,3,6,11-14H2,1-2H3,(H,28,31)
- Stored Murcko scaffold
- n1c2ccccc2ccc1N3CCN([CH]Nc4ccccc4)CCC3
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
- 6
- 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
- 81.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 429.515 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.465
- 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 · 647185