Molecule card · MolClass #33430
7972009
7972009: 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
- 7972009Antifungal Pump Inhibitors · compound_name7972009Mitochondrial Fusion · compound_name
- MolClass ID
- 33430
- InChIKey
- SWHLSNROQDBUCU-UHFFFAOYSA-N
- Canonical SMILES
- O=C2NCCCc3nc(Oc1ccccc1)sc23
- Standard InChI
- InChI=1S/C13H12N2O2S/c16-12-11-10(7-4-8-14-12)15-13(18-11)17-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,14,16)
- Stored Murcko scaffold
- n1c(Oc2ccccc2)sc3[CH]NCCCc13
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
- 79.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 260.313 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.61
- 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 · 7972009
Mitochondrial Fusion
Dataset #19 · 7972009