Molecule card · MolClass #10464
2057313
2057313: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
3 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 2057313HSP90 PPI Inhibition · compound_name7976587Antifungal Pump Inhibitors · compound_name7976587Mitochondrial Fusion · compound_name
- MolClass ID
- 10464
- InChIKey
- QRCFBEDWMBJLQU-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)C4(Cn3ccc2ccccc23)(OCCO4)
- Standard InChI
- InChI=1S/C18H17NO2/c1-2-7-16(8-3-1)18(20-12-13-21-18)14-19-11-10-15-6-4-5-9-17(15)19/h1-11H,12-14H2
- Stored Murcko scaffold
- O1CCOC1(c2ccccc2)Cn3ccc4ccccc43
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 23.39 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 279.334 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.526
- 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 · 2057313
Antifungal Pump Inhibitors
Dataset #18 · 7976587
Mitochondrial Fusion
Dataset #19 · 7976587