Molecule card · MolClass #10475
2026896
2026896: 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
- 2026896HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10475
- InChIKey
- PJBVAQWHAMQBKL-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cccc(c1)n4c(N)c(C(=O)NCCN2CCOCC2)c3nc5ccccc5(nc34)
- Standard InChI
- InChI=1S/C24H26N6O2/c1-16-5-4-6-17(15-16)30-22(25)20(24(31)26-9-10-29-11-13-32-14-12-29)21-23(30)28-19-8-3-2-7-18(19)27-21/h2-8,15H,9-14,25H2,1H3,(H,26,31)
- Stored Murcko scaffold
- n1c2ccccc2nc3c1c([CH]NCCN4CCOCC4)cn3-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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 98.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 430.503 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.119
- 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 · 2026896