Molecule card · MolClass #25783
863913
863913: 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
- 863913Antifungal Pump Inhibitors · compound_name863913Mitochondrial Fusion · compound_name
- MolClass ID
- 25783
- InChIKey
- KUEKEUGXHUGVQW-UHFFFAOYSA-N
- Canonical SMILES
- C[N+]=4CCN3C(CN1C(=O)c2ccccc2(C1(=O)))=CSC3=4
- Standard InChI
- InChI=1S/C15H14N3O2S/c1-16-6-7-17-10(9-21-15(16)17)8-18-13(19)11-4-2-3-5-12(11)14(18)20/h2-5,9H,6-8H2,1H3/q+1
- Stored Murcko scaffold
- S1C=C(N2C1=[NH+]CC2)Cn3cc4ccccc4c3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.93 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 300.357 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.092
- 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 · 863913
Mitochondrial Fusion
Dataset #19 · 863913