Molecule card · MolClass #33018
17411268
17411268: 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
- 17411268Antifungal Pump Inhibitors · compound_name17411268Mitochondrial Fusion · compound_name
- MolClass ID
- 33018
- InChIKey
- HWCNHIWNASVYTG-UHFFFAOYSA-N
- Canonical SMILES
- COc2ccccc2(COC(=O)Nc1c(C)nn(C)c1Cl)
- Standard InChI
- InChI=1S/C14H16ClN3O3/c1-9-12(13(15)18(2)17-9)16-14(19)21-8-10-6-4-5-7-11(10)20-3/h4-7H,8H2,1-3H3,(H,16,19)
- Stored Murcko scaffold
- n1cc(c[nH]1)N[CH]OCc2ccccc2
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
- 4
- 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
- 65.38 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 309.749 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.785
- 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.
Antifungal Pump Inhibitors
Dataset #18 · 17411268
Mitochondrial Fusion
Dataset #19 · 17411268