Molecule card · MolClass #25784
22405479
22405479: 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
- 22405479Antifungal Pump Inhibitors · compound_name22405479Mitochondrial Fusion · compound_name
- MolClass ID
- 25784
- InChIKey
- DNLBWKAXMIGTSS-UHFFFAOYSA-N
- Canonical SMILES
- CC2(C)(C(CO)=CC(=O)C=1NC(=O)CSC=12)
- Standard InChI
- InChI=1S/C11H13NO3S/c1-11(2)6(4-13)3-7(14)9-10(11)16-5-8(15)12-9/h3,13H,4-5H2,1-2H3,(H,12,15)
- Stored Murcko scaffold
- S1C2=C([CH]C=CC2)N[CH]C1
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 91.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 239.292 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.057
- 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 · 22405479
Mitochondrial Fusion
Dataset #19 · 22405479