Molecule card · MolClass #28480
24809789
24809789: 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
- 24809789Antifungal Pump Inhibitors · compound_name24809789Mitochondrial Fusion · compound_name
- MolClass ID
- 28480
- InChIKey
- LJNYIGHLJRFYGD-UHFFFAOYSA-N
- Canonical SMILES
- CC1(C)(Cc3c(CO1)sc4ncn2c(nnc2S)c34)
- Standard InChI
- InChI=1S/C12H12N4OS2/c1-12(2)3-6-7(4-17-12)19-10-8(6)9-14-15-11(18)16(9)5-13-10/h5H,3-4H2,1-2H3,(H,15,18)
- Stored Murcko scaffold
- n1nc2c3c(ncn2c1)sc4c3CCOC4
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 119.35 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 292.383 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.193
- 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 · 24809789
Mitochondrial Fusion
Dataset #19 · 24809789