Molecule card · MolClass #31190
4248846
4248846: 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
- 4248846Antifungal Pump Inhibitors · compound_name4248846Mitochondrial Fusion · compound_name
- MolClass ID
- 31190
- InChIKey
- ROVUMDZPGHDPPQ-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1(COCC(F)(F)F))C2NC(CS2)C(=O)O
- Standard InChI
- InChI=1S/C14H16F3NO4S/c1-21-11-3-2-8(12-18-10(6-23-12)13(19)20)4-9(11)5-22-7-14(15,16)17/h2-4,10,12,18H,5-7H2,1H3,(H,19,20)
- Stored Murcko scaffold
- S1CCNC1c2ccccc2
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.
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 93.09 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 351.343 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.573
- 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 · 4248846
Mitochondrial Fusion
Dataset #19 · 4248846