Molecule card · MolClass #31238
7965345
7965345: 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
- 7965345Antifungal Pump Inhibitors · compound_name4262483Mitochondrial Fusion · compound_name
- MolClass ID
- 31238
- InChIKey
- XODSUAQJGIRARS-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)c5nnc4n5(NC(c2ccc3OCOc3(c2))S4)
- Standard InChI
- InChI=1S/C16H12N4O2S/c1-2-4-10(5-3-1)14-17-18-16-20(14)19-15(23-16)11-6-7-12-13(8-11)22-9-21-12/h1-8,15,19H,9H2
- Stored Murcko scaffold
- n1nc(-c2ccccc2)n3NC(Sc13)c4ccc5OCOc5c4
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 86.5 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 324.359 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.989
- 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 · 7965345
Mitochondrial Fusion
Dataset #19 · 4262483