Molecule card · MolClass #10332
2845758
2845758: 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
- 2845758HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10332
- InChIKey
- KUBBNQREZPYWIB-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C2CCCCN2(Cc1cc(ccc1(O))Cl)
- Standard InChI
- InChI=1S/C15H20ClNO3/c1-2-20-15(19)13-5-3-4-8-17(13)10-11-9-12(16)6-7-14(11)18/h6-7,9,13,18H,2-5,8,10H2,1H3
- Stored Murcko scaffold
- c1ccc(cc1)CN2CCCCC2
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.
- 93793-83-0#4750
- 24#9155
- 26#9157
- 7977005#32350
- 24802579#32568
- 4256625#33463
- 24789634#42034
- 24809802#48269
- OC(=O)CSCC(=O)NC1CCN(CC1)Cc1ccccc1#154685
- CC(C)(C)NC(=S)NC1CCN(CC1)Cc1ccccc1#154995
- N#CC(N1CCCCC1)c1ccccc1#155010
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- 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
- 49.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 297.778 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.082
- 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 · 2845758