Molecule card · MolClass #10990
654089
654089: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 654089HSP90 PPI Inhibition · compound_name851514Mitochondrial Fusion · compound_name
- MolClass ID
- 10990
- InChIKey
- VQPJWSZWDZNVOJ-UHFFFAOYSA-N
- Canonical SMILES
- OC(=O)C2Nc3c(O)cccc3(C1C=CCC12)
- Standard InChI
- InChI=1S/C13H13NO3/c15-10-6-2-5-8-7-3-1-4-9(7)12(13(16)17)14-11(8)10/h1-3,5-7,9,12,14-15H,4H2,(H,16,17)
- Stored Murcko scaffold
- c1ccc2c(c1)NCC3CC=CC23
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.
- 24823404#25997
- 22405080#26444
- 850390#27638
- 49644894#30634
- 47194046#31066
- 22415016#46034
- 24798052#49483
- NC(=O)c1cccc2C3C=CCC3C(Nc21)C(O)=O#151058
- NS(=O)(=O)c1ccc2NC(C3CC=CC3c2c1)C(O)=O#151059
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.56 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 231.248 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.004
- 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 · 654089
Mitochondrial Fusion
Dataset #19 · 851514