Molecule card · MolClass #27129
3716994
3716994: 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
- 3716994Antifungal Pump Inhibitors · compound_name3716994Mitochondrial Fusion · compound_name
- MolClass ID
- 27129
- InChIKey
- QQDIEEWOUOJCOZ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(O)C1CSC2(CCC(=O)N12)(c3ccc4OCCOc4(c3))
- Standard InChI
- InChI=1S/C15H15NO5S/c17-13-3-4-15(16(13)10(8-22-15)14(18)19)9-1-2-11-12(7-9)21-6-5-20-11/h1-2,7,10H,3-6,8H2,(H,18,19)
- Stored Murcko scaffold
- O1c2ccc(cc2OCC1)C34SCCN4[CH]CC3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 101.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 321.35 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.57
- 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 · 3716994
Mitochondrial Fusion
Dataset #19 · 3716994