Molecule card · MolClass #10335
2841167
2841167: 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
- 2841167HSP90 PPI Inhibition · compound_name7975764Mitochondrial Fusion · compound_name
- MolClass ID
- 10335
- InChIKey
- LINSLAJXFUEMGO-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)c2nnn(n2)C45(CC3CC(CC(C3)C4)C5)
- Standard InChI
- InChI=1S/C17H20N4/c1-2-4-15(5-3-1)16-18-20-21(19-16)17-9-12-6-13(10-17)8-14(7-12)11-17/h1-5,12-14H,6-11H2
- Stored Murcko scaffold
- n1nn(nc1-c2ccccc2)C34CC5CC(CC(C5)C3)C4
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 43.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 280.368 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.156
- 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 · 2841167
Mitochondrial Fusion
Dataset #19 · 7975764