Molecule card · MolClass #10209
3237432
3237432: 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
- 3237432HSP90 PPI Inhibition · compound_name4242599Mitochondrial Fusion · compound_name
- MolClass ID
- 10209
- InChIKey
- MIOPEGLZQSMOPA-UHFFFAOYSA-N
- Canonical SMILES
- CCC1CCCCN1C(=O)c2cc(on2)c3ccc(c(c3)Cl)Cl
- Standard InChI
- InChI=1S/C17H18Cl2N2O2/c1-2-12-5-3-4-8-21(12)17(22)15-10-16(23-20-15)11-6-7-13(18)14(19)9-11/h6-7,9-10,12H,2-5,8H2,1H3
- Stored Murcko scaffold
- n1oc(cc1[CH]N2CCCCC2)-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.
- 3241143#10145
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 46.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 353.244 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.088
- 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 · 3237432
Mitochondrial Fusion
Dataset #19 · 4242599