Molecule card · MolClass #30429
4242256
4242256: 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
- 4242256Antifungal Pump Inhibitors · compound_name4242256Mitochondrial Fusion · compound_name
- MolClass ID
- 30429
- InChIKey
- XTGHQSJQIXXGHP-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NCc1ccco1)c2c3OCCOc3(cs2)
- Standard InChI
- InChI=1S/C12H11NO4S/c14-12(13-6-8-2-1-3-15-8)11-10-9(7-18-11)16-4-5-17-10/h1-3,7H,4-6H2,(H,13,14)
- Stored Murcko scaffold
- o1cccc1CN[CH]c2scc3OCCOc32
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 88.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 265.287 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.65
- 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 · 4242256
Mitochondrial Fusion
Dataset #19 · 4242256