Molecule card · MolClass #29487
22413585
22413585: 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
- 22413585Antifungal Pump Inhibitors · compound_name22413585Mitochondrial Fusion · compound_name
- MolClass ID
- 29487
- InChIKey
- OUCFZPJFLDVIFR-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc4c(c1)CSc2c(ccs2)C4(=C3CCNCC3)
- Standard InChI
- InChI=1S/C17H17NS2/c1-2-4-14-13(3-1)11-20-17-15(7-10-19-17)16(14)12-5-8-18-9-6-12/h1-4,7,10,18H,5-6,8-9,11H2
- Stored Murcko scaffold
- s1ccc2c1SCc3ccccc3C2=C4CCNCC4
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 65.57 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 299.456 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.001
- 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 · 22413585
Mitochondrial Fusion
Dataset #19 · 22413585