Molecule card · MolClass #26823
24780933
24780933: 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
- 24780933Antifungal Pump Inhibitors · compound_name24780933Mitochondrial Fusion · compound_name
- MolClass ID
- 26823
- InChIKey
- HZJAZQJLZXWWSI-UHFFFAOYSA-O
- Canonical SMILES
- CCC1NC(=[N+]C(C)=C1C(=O)c2ccccc2)SC
- Standard InChI
- InChI=1S/C15H18N2OS/c1-4-12-13(10(2)16-15(17-12)19-3)14(18)11-8-6-5-7-9-11/h5-9,12H,4H2,1-3H3,(H,16,17)/p+1
- Stored Murcko scaffold
- c1ccc(cc1)[CH]C2=C[NH+]=CNC2
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 275.391 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.409
- 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 · 24780933
Mitochondrial Fusion
Dataset #19 · 24780933