Molecule card · MolClass #10002
3243290
3243290: 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
- 3243290HSP90 PPI Inhibition · compound_name4249321Mitochondrial Fusion · compound_name
- MolClass ID
- 10002
- InChIKey
- XFWZCGBSXBBLDJ-UHFFFAOYSA-N
- Canonical SMILES
- Oc3ccc(CN2CCCc1ccccc12)c4cccnc34
- Standard InChI
- InChI=1S/C19H18N2O/c22-18-10-9-15(16-7-3-11-20-19(16)18)13-21-12-4-6-14-5-1-2-8-17(14)21/h1-3,5,7-11,22H,4,6,12-13H2
- Stored Murcko scaffold
- n1cccc2c1cccc2CN3c4ccccc4CCC3
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
- 36.36 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 290.36 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.962
- 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 · 3243290
Auto-fluorescence Prediction
Dataset #13 · 1986041
Mitochondrial Fusion
Dataset #19 · 4249321