Molecule card · MolClass #10685
802594
802594: 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
- 802594HSP90 PPI Inhibition · compound_name7976426Mitochondrial Fusion · compound_name
- MolClass ID
- 10685
- InChIKey
- PPNRSNNSFUFOCE-UHFFFAOYSA-N
- Canonical SMILES
- c1cc2cccc3NC(Nc(c1)c23)c4ccc(o4)Br
- Standard InChI
- InChI=1S/C15H11BrN2O/c16-13-8-7-12(19-13)15-17-10-5-1-3-9-4-2-6-11(18-15)14(9)10/h1-8,15,17-18H
- Stored Murcko scaffold
- o1cccc1C2Nc3cccc4cccc(N2)c43
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 37.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 315.165 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.825
- 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 · 802594
Mitochondrial Fusion
Dataset #19 · 7976426