Molecule card · MolClass #10900
662818
662818: 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
- 662818HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10900
- InChIKey
- UBOGIRLQDCQNPY-UHFFFAOYSA-N
- Canonical SMILES
- Nc4c(C(=O)OC1CCCCC1)c2nc5ccccc5(nc2n4(CC3CCCO3))
- Standard InChI
- InChI=1S/C22H26N4O3/c23-20-18(22(27)29-14-7-2-1-3-8-14)19-21(26(20)13-15-9-6-12-28-15)25-17-11-5-4-10-16(17)24-19/h4-5,10-11,14-15H,1-3,6-9,12-13,23H2
- Stored Murcko scaffold
- n1c2ccccc2nc3c1c([CH]OC4CCCCC4)cn3CC5OCCC5
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 92.26 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 394.468 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.375
- 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 · 662818