Molecule card · MolClass #27399
4244566
4244566: 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
- 4244566Antifungal Pump Inhibitors · compound_name4244566Mitochondrial Fusion · compound_name
- MolClass ID
- 27399
- InChIKey
- TXVROFOGTPGVGW-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccsc1C3CC(=O)NC=2CC(C)(C)CC(=O)C=23
- Standard InChI
- InChI=1S/C16H19NO2S/c1-9-4-5-20-15(9)10-6-13(19)17-11-7-16(2,3)8-12(18)14(10)11/h4-5,10H,6-8H2,1-3H3,(H,17,19)
- Stored Murcko scaffold
- s1cccc1C2C=3[CH]CCCC3N[CH]C2
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.41 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 289.394 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.319
- 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 · 4244566
Mitochondrial Fusion
Dataset #19 · 4244566