Molecule card · MolClass #11070
649080
649080: 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
- 649080HSP90 PPI Inhibition · compound_name846686Mitochondrial Fusion · compound_name
- MolClass ID
- 11070
- InChIKey
- HEHSZSBMWMFSPW-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(o1)c3cc(c2ccccc2)c(C#N)c(N)n3
- Standard InChI
- InChI=1S/C17H13N3O/c1-11-7-8-16(21-11)15-9-13(12-5-3-2-4-6-12)14(10-18)17(19)20-15/h2-9H,1H3,(H2,19,20)
- Stored Murcko scaffold
- n1ccc(cc1-c2occc2)-c3ccccc3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 275.305 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.309
- 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 · 649080
Mitochondrial Fusion
Dataset #19 · 846686