Molecule card · MolClass #10874
663856
663856: 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
- 663856HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10874
- InChIKey
- JNNGQDUOBFAJRV-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)OCCCNC(=O)c3c(N)n(CC1CCCO1)c2nc4ccccc4(nc23)
- Standard InChI
- InChI=1S/C22H29N5O3/c1-14(2)29-12-6-10-24-22(28)18-19-21(26-17-9-4-3-8-16(17)25-19)27(20(18)23)13-15-7-5-11-30-15/h3-4,8-9,14-15H,5-7,10-13,23H2,1-2H3,(H,24,28)
- Stored Murcko scaffold
- n1c2ccccc2nc3c1ccn3CC4OCCC4
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.
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
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 104.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 411.498 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.067
- 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 · 663856