Molecule card · MolClass #10969
655988
655988: 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
- 655988HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10969
- InChIKey
- JKEPLTQSKAEDNY-UHFFFAOYSA-N
- Canonical SMILES
- CCc2c(C)nc1cc(nn1c2N3CCCC3)c4cc(cc(c4)OC)OC
- Standard InChI
- InChI=1S/C21H26N4O2/c1-5-18-14(2)22-20-13-19(15-10-16(26-3)12-17(11-15)27-4)23-25(20)21(18)24-8-6-7-9-24/h10-13H,5-9H2,1-4H3
- Stored Murcko scaffold
- n1ccc(n2nc(cc12)-c3ccccc3)N4CCCC4
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
- 3
- 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
- 51.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 366.458 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.795
- 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 · 655988