Molecule card · MolClass #10024
3241263
3241263: 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
- 3241263HSP90 PPI Inhibition · compound_name4246992Mitochondrial Fusion · compound_name
- MolClass ID
- 10024
- InChIKey
- ARCWJYWFAIPVSQ-UHFFFAOYSA-N
- Canonical SMILES
- COc3ccccc3(c2cc(nc(NCc1ccco1)n2)C(F)(F)F)
- Standard InChI
- InChI=1S/C17H14F3N3O2/c1-24-14-7-3-2-6-12(14)13-9-15(17(18,19)20)23-16(22-13)21-10-11-5-4-8-25-11/h2-9H,10H2,1H3,(H,21,22,23)
- Stored Murcko scaffold
- n1ccc(nc1NCc2occc2)-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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 60.18 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 349.308 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.468
- 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 · 3241263
Mitochondrial Fusion
Dataset #19 · 4246992