Molecule card · MolClass #30135
7964888
7964888: 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
- 7964888Antifungal Pump Inhibitors · compound_name844389Mitochondrial Fusion · compound_name
- MolClass ID
- 30135
- InChIKey
- LFEAVWLHJKHTBV-UHFFFAOYSA-N
- Canonical SMILES
- CN3C(=O)C4ON(c1ccccc1)C(c2cccs2)C4(C3(=O))
- Standard InChI
- InChI=1S/C16H14N2O3S/c1-17-15(19)12-13(11-8-5-9-22-11)18(21-14(12)16(17)20)10-6-3-2-4-7-10/h2-9,12-14H,1H3
- Stored Murcko scaffold
- [N]1[CH]C2ON(c3ccccc3)C(c4sccc4)C2[CH]1
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 78.09 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 314.361 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.007
- 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 · 7964888
Mitochondrial Fusion
Dataset #19 · 844389