Molecule card · MolClass #11157
408515
408515: 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
- 408515HSP90 PPI Inhibition · compound_name
- MolClass ID
- 11157
- InChIKey
- XVAZCKPKEMTQDI-UHFFFAOYSA-N
- Canonical SMILES
- Cc4cc(nc5ccc(Cc1ccc2nc(cc(C)c2(c1))N3CCCCC3)cc45)N6CCCCC6
- Standard InChI
- InChI=1S/C31H36N4/c1-22-17-30(34-13-5-3-6-14-34)32-28-11-9-24(20-26(22)28)19-25-10-12-29-27(21-25)23(2)18-31(33-29)35-15-7-4-8-16-35/h9-12,17-18,20-21H,3-8,13-16,19H2,1-2H3
- Stored Murcko scaffold
- n1c2ccc(cc2ccc1N3CCCCC3)Cc4ccc5nc(ccc5c4)N6CCCCC6
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
- 4
- 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
- 32.26 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 464.645 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 8.91
- 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 · 408515