Molecule card · MolClass #28300
24823592
24823592: 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
- 24823592Antifungal Pump Inhibitors · compound_name24823592Mitochondrial Fusion · compound_name
- MolClass ID
- 28300
- InChIKey
- XRPDNLSBKNYYBI-UHFFFAOYSA-N
- Canonical SMILES
- Oc1cc(O)c3c(n1)nc(Nc2ccc(F)c(c2)Cl)s3
- Standard InChI
- InChI=1S/C12H7ClFN3O2S/c13-6-3-5(1-2-7(6)14)15-12-17-11-10(20-12)8(18)4-9(19)16-11/h1-4H,(H3,15,16,17,18,19)
- Stored Murcko scaffold
- n1cccc2sc(nc12)Nc3ccccc3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 106.51 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 311.721 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.318
- 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 · 24823592
Mitochondrial Fusion
Dataset #19 · 24823592