Molecule card · MolClass #26374
3713966
3713966: 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
- 3713966Antifungal Pump Inhibitors · compound_name3713966Mitochondrial Fusion · compound_name
- MolClass ID
- 26374
- InChIKey
- WCLXSBNGFKBQMT-UHFFFAOYSA-N
- Canonical SMILES
- CCC3=Nc1cc(C)nn1c4nc2ccccc2n34
- Standard InChI
- InChI=1S/C14H13N5/c1-3-12-16-13-8-9(2)17-19(13)14-15-10-6-4-5-7-11(10)18(12)14/h4-8H,3H2,1-2H3
- Stored Murcko scaffold
- N1=Cn2c(nc3ccccc32)-n4nccc14
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.
- 2062075#14790
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 48 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 251.287 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.262
- 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 · 3713966
Mitochondrial Fusion
Dataset #19 · 3713966