Molecule card · MolClass #33129
17387406
17387406: 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
- 17387406Antifungal Pump Inhibitors · compound_name17387406Mitochondrial Fusion · compound_name
- MolClass ID
- 33129
- InChIKey
- KTMRRWGCJVLRDE-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c1c(C)c(C#N)c2c3ccccc3(ccn12)
- Standard InChI
- InChI=1S/C17H14N2O2/c1-3-21-17(20)15-11(2)14(10-18)16-13-7-5-4-6-12(13)8-9-19(15)16/h4-9H,3H2,1-2H3
- Stored Murcko scaffold
- c1ccc2c(c1)ccn3cccc23
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 54.5 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 278.306 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.002
- 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 · 17387406
Mitochondrial Fusion
Dataset #19 · 17387406