Molecule card · MolClass #26481
17513829
17513829: 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
- 17513829Antifungal Pump Inhibitors · compound_name17513829Mitochondrial Fusion · compound_name
- MolClass ID
- 26481
- InChIKey
- WZLSMMJVGMRTON-UHFFFAOYSA-N
- Canonical SMILES
- N#CC3(C#N)(C(OC12(CCCCC1C3(C#N)(C(=N)O2)))c4ccccc4)
- Standard InChI
- InChI=1S/C19H16N4O2/c20-10-17(11-21)15(13-6-2-1-3-7-13)24-19-9-5-4-8-14(19)18(17,12-22)16(23)25-19/h1-3,6-7,14-15,23H,4-5,8-9H2
- Stored Murcko scaffold
- O1[CH]C2CC(OC13CCCCC23)c4ccccc4
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 113.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 332.357 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.284
- 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 · 17513829
Mitochondrial Fusion
Dataset #19 · 17513829